Summary

IMPPAT Phytochemical identifier: IMPHY001688

Phytochemical name: 2-Acetylpyrrole

Synonymous chemical names:
2-acet ylpyrrole, 2-acetyl pyrole, 2-acetyl pyrrole, 2-acetyl-pyrrole, 2-acetylpyrrole, pyrrole, 2-acetyl

External chemical identifiers:
CID:14079, ChEMBL:CHEMBL1414126, ChEBI:59981, ZINC:ZINC000000153027, FDASRS:9K28W7PM6N, SureChEMBL:SCHEMBL150349, MolPort-000-141-759

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Chemical structure information

SMILES:
CC(=O)c1ccc[nH]1

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

InChIKey:
IGJQUJNPMOYEJY-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccc[nH]5

Functional groups:
cC(C)=O, c[nH]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 Classifier Superclass: Proline alkaloids

NP Classifier Class: Pyrrole alkaloids

NP-Likeness score: -0.438

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Chemical structure download