ContaminantDB: 1-Methylpyrrole

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:15:11 UTC

Update Date

2016-11-09 01:16:14 UTC

Accession Number

CHEM020591

Identification

Common Name

1-Methylpyrrole

Class

Small Molecule

Description

1-Methylpyrrole is found in tamarind. 1-Methylpyrrole is a maillard product.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-1H-pyrrole	HMDB
1-Methyl-pyrrole	HMDB
1-Methylpyrrol	HMDB
Methylpyrrole	HMDB
N-Methylpyrrol	HMDB
N-Methylpyrrole	HMDB
1-Methylpyrrole	MeSH

Chemical Formula

C₅H₇N

Average Molecular Mass

81.116 g/mol

Monoisotopic Mass

81.058 g/mol

CAS Registry Number

96-54-8

IUPAC Name

1-methyl-1H-pyrrole

Traditional Name

N-methylpyrrole

SMILES

CN1C=CC=C1

InChI Identifier

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

InChI Key

OXHNLMTVIGZXSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

N-methylpyrroles

Alternative Parents

Substituents

N-methylpyrrole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	1.81 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.28	ChemAxon
logS	-1.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	4.93 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.71 m³·mol⁻¹	ChemAxon
Polarizability	9.24 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)	splash10-001l-9000000000-66817af0d2cc99d62d59	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-9000000000-66817af0d2cc99d62d59	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-01eeb3925929d7a2c1ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0aor-9000000000-d9fd7d383a038d210818	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-a5e9f1997783857484d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-ddf29c10ee54d93ac7ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-3ecfe042a7afd37593e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-b3f001d10fa4c35e44b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-9c22ecccbf72dee391d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-8228ca6d70f1e0ceadd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-beed304594970beec6fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00lr-9000000000-3804c81dd037bb6adb76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-5fca6071f63490cd601b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-3d4dd4fd182d5e3dcae5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-4e904f8f4f434457fe7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-7a6907cd6bd5074b3aec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-46bb89aec61b88f29b79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-389f6a2badc31c3225b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-a1b573f4e8cb324e0e59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-677f545816a084f645b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-0159-9000000000-f5efaa51c668770a79c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-014i-9000000000-488497a7a34b50e0cd45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-307cb6030576d389b173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-14ed23cd44c811fda910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-3d80dc4a9591fa832ca3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-200eceeead8bda25aaaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-94fe30d5585bc33974e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w30-9000000000-c5ed6444ef5329db45be	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033113

FooDB ID

FDB011113

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052577

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7031

ChEBI ID

Not Available

PubChem Compound ID

7304

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1-Methylpyrrole (CHEM020591)

Structure for CHEM020591: 1-Methylpyrrole