Summary

IMPPAT Phytochemical identifier: IMPHY002787

Phytochemical name: 1-Methylpyrrole-2-carboxaldehyde

Synonymous chemical names:
1-methyc2-pyrrolecarboxaldehyde, 1-methyl-2-formyl-pyrrole

External chemical identifiers:
CID:14504, ChEMBL:CHEMBL2229659, ZINC:ZINC000000130187, FDASRS:M0HYH3D7SX, SureChEMBL:SCHEMBL260478, MolPort-000-142-239

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Chemical structure information

SMILES:
O=Cc1cccn1C

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

InChIKey:
OUKQTRFCDKSEPL-UHFFFAOYSA-N

DeepSMILES:
O=Cccccn5C

Functional groups:
cC=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 Classifier Superclass: Proline alkaloids

NP Classifier Class: Pyrrole alkaloids

NP-Likeness score: -1.231

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Chemical structure download