Summary

IMPPAT Phytochemical identifier: IMPHY017563

Phytochemical name: 2-Acetyl-1-methylpyrrole

Synonymous chemical names:
ethanone, 1-(1-methyl-1h-pyrrol-2-yl)-, ethanone,1-(1-methyl-1h-pyrrol-2-yl)-

External chemical identifiers:
CID:61240, ChEBI:59982, ZINC:ZINC000001561741, FDASRS:6712EFN084, SureChEMBL:SCHEMBL80996, MolPort-001-769-953

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Chemical structure information

SMILES:
CC(=O)c1cccn1C

InChI:
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3

InChIKey:
NZFLWVDXYUGFAV-UHFFFAOYSA-N

DeepSMILES:
CC=O)ccccn5C

Functional groups:
cC(C)=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc[nH]c1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.287

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Chemical structure download