Summary

IMPPAT Phytochemical identifier: IMPHY005735

Phytochemical name: 2-Acetyl-5-chloropyrrole

Synonymous chemical names:
2-acetyl-5-chloropyrrole

External chemical identifiers:
CID:21972762, SureChEMBL:SCHEMBL4676785

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Chemical structure information

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

InChI:
InChI=1S/C6H6ClNO/c1-4(9)5-2-3-6(7)8-5/h2-3,8H,1H3

InChIKey:
IFULTHBJBKOHFB-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccc[nH]5)Cl

Functional groups:
cC(C)=O, cCl, 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: 0.061

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Chemical structure download