ContaminantDB: Pyrrolidone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:06:50 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM013047

Identification

Common Name

Pyrrolidone

Class

Small Molecule

Description

The simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA).

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Azacyclopentan-2-one	ChEBI
2-Ketopyrrolidine	ChEBI
2-Oxopyrrolidine	ChEBI
2-Pyrrolidone	ChEBI
4-Aminobutyric acid lactam	ChEBI
alpha-Pyrrolidinone	ChEBI
alpha-Pyrrolidone	ChEBI
Butyrolactam	ChEBI
gamma-Aminobutyric acid lactam	ChEBI
gamma-Aminobutyric lactam	ChEBI
gamma-Butyrolactam	ChEBI
Pyrrolidinone	ChEBI
Pyrrolidone	ChEBI
4-Aminobutyrate lactam	Generator
a-Pyrrolidinone	Generator
Α-pyrrolidinone	Generator
a-Pyrrolidone	Generator
Α-pyrrolidone	Generator
g-Aminobutyrate lactam	Generator
g-Aminobutyric acid lactam	Generator
gamma-Aminobutyrate lactam	Generator
Γ-aminobutyrate lactam	Generator
Γ-aminobutyric acid lactam	Generator
g-Aminobutyric lactam	Generator
Γ-aminobutyric lactam	Generator
g-Butyrolactam	Generator
Γ-butyrolactam	Generator
2-Pyrrolidone, hydrotribromide	HMDB
2-Pyrrolidone, rubidium salt	HMDB
2-Pyrrolidone, (18)O-labeled	HMDB
2-Pyrrolidone, 5-(14)C-labeled	HMDB
2-Pyrrolidone, potassium salt	HMDB
2-Pyrrolidone, sodium salt	HMDB
2-Pyrrolidone, aluminum salt	HMDB
2-Pyrrolidone, cerium salt	HMDB
2-Pyrrolidone, hydrobromide	HMDB
2-Pyrrolidone, hydrochloride	HMDB
2-Pyrrolidone, lithium salt	HMDB
1-Methyl-2-pyrrolidinone	HMDB
2-Pyrol4-aminobutyric acid lactam	HMDB
2-Pyrrolidone for synthesis	HMDB
2-Pyrrolidone-butyrolactam	HMDB
Aminobutyric acid lactam	HMDB
Aminobutyric lactam	HMDB
Aminobutyrolactam	HMDB
N-Methyl-2-pyrrolidinone	HMDB
Pyrrolidin-2-one	HMDB
Pyrrolidon	HMDB
Pyrrolidone-2	HMDB
Tetrahydropyrrolone	HMDB
2-Pyrrolidinone	ChEBI

Chemical Formula

C₄H₇NO

Average Molecular Mass

85.105 g/mol

Monoisotopic Mass

85.053 g/mol

CAS Registry Number

616-45-5

IUPAC Name

pyrrolidin-2-one

Traditional Name

pyrrolidone

SMILES

O=C1CCCN1

InChI Identifier

InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

InChI Key

HNJBEVLQSNELDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidones

Direct Parent

Pyrrolidine-2-ones

Alternative Parents

Substituents

2-pyrrolidone
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

pyrrolidin-2-ones (CHEBI:36592 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	537 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.58	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.26 m³·mol⁻¹	ChemAxon
Polarizability	8.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9000000000-d44f6a4946e1e56b0ffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001c-9000000000-7fd58ea01b9edb8fc097	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9000000000-d44f6a4946e1e56b0ffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001c-9000000000-7fd58ea01b9edb8fc097	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-9000000000-8bce2b1b7929b037ee02	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-9000000000-ac4fb667bd839cbe2147	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000f-9000000000-7afd271c8dc78f370c0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-6edec43d002984d510ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-001c-9000000000-7fd58ea01b9edb8fc097	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-5e09ef43c99819d9f8ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-3419ae017414eda1110b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-1c1b65daa8499010e830	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-9000000000-8e3628eb4d63a2658f3f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-1c738f000f77bcae59a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-9000000000-12adad03a58d29a8697a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-ea2049081fa6f29e9374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9000000000-cf8e02717d036ce75838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-60b2774f4df85cf35f42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a6c63aa4660c4b4a55a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-e1cf6ff92627fd5af9d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d318928d5db43685e331	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-50cfba44c106ce6093a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9000000000-5f81adff74df698e8624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b796916e4f24c4e72274	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-919a1a67b255c27b096a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-34255acdab060a6f5c3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ea12af8610d048612a8a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum