ContaminantDB: METHYL 2-PYRROLYL KETONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:08 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006734

Identification

Common Name

METHYL 2-PYRROLYL KETONE

Class

Small Molecule

Description

A pyrrole carrying an acetyl substituent at the 2-position.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1H-Pyrrol-2-yl)1-ethanone	ChEBI
1-(1H-Pyrrol-2-yl)ethan-1-one	ChEBI
1-(1H-Pyrrol-2-yl)ethanone	ChEBI
1-(1H-Pyrrole-2-yl)-ethanone	ChEBI
1-(2-Pyrrolyl)-1-ethanone	ChEBI
2-Acetyl-1H-pyrrole	ChEBI
2-Pyrrolyl methyl ketone	ChEBI
2-Pyrrolylethanone	ChEBI
Methyl pyrrol-2-yl ketone	ChEBI
Pyrrole-alpha-methyl ketone	ChEBI
Pyrrole-a-methyl ketone	Generator
Pyrrole-α-methyl ketone	Generator
1-(1H-Pyrrol-2-yl)-ethanone	HMDB
1-(1H-Pyrrol-2-yl)ethanone (acetylpyrrole)	HMDB
1-(1H-Pyrrol-2-yl)ethanone, 9ci	HMDB
1H-Pyrrole, 2-acetyl	HMDB
2-Acetopyrrole	HMDB
2-Acetyl pyrrole	HMDB
2-Acetyl-1H-indole	HMDB
FEMA 3202	HMDB
Ketone, methyl pyrrol-2-yl	HMDB
Methyl 2-pyrrolyl ketone	HMDB
Methyl 2-pyrryl ketone	HMDB
Pseudoacetylpyrrole	HMDB
Pyrrole, 2-acetyl	HMDB
Pyrrole-b-methyl ketone	HMDB
PYRRYL-alpha-methyl ketone	HMDB

Chemical Formula

C₆H₇NO

Average Molecular Mass

109.126 g/mol

Monoisotopic Mass

109.053 g/mol

CAS Registry Number

1072-83-9

IUPAC Name

1-(1H-pyrrol-2-yl)ethan-1-one

Traditional Name

2-acetylpyrrole

SMILES

CC(=O)C1=CC=CN1

InChI Identifier

InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

InChI Key

IGJQUJNPMOYEJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methyl ketone (CHEBI:59981 )
aromatic ketone (CHEBI:59981 )
pyrroles (CHEBI:59981 )

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	274 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.53	ChemAxon
logS	0.4	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.86 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.1 m³·mol⁻¹	ChemAxon
Polarizability	11.32 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-5526118d81a9a57eb1c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-9124195e1b92e4e48053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9400000000-80e751bf81f32b9f0fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-20386c3094da46e7881a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-ff90800e24b3f96db964	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-d19af8bc2956171cdf6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-fd50b54e24b4ad84badb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-9800000000-524b0a3f276bbaac736e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-3f070060c5785123e18c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-a37fac17d45f4a9e4258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2900000000-bfdf62c9a06dc1f0fe81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-e0e7baa1e1a9403fc5ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f8a1403a55e3db5dc786	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9200000000-2bc5864091cc4cf9f404	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum