Summary

IMPPAT Phytochemical identifier: IMPHY017514

Phytochemical name: 1-Ethyl-1H-pyrrole-2-carbaldehyde

Synonymous chemical names:
1-ethyl-1h-pyrrole-2-carboxaldehyde

External chemical identifiers:
CID:579338, ChEBI:173336, ZINC:ZINC000008728204, FDASRS:51J1CE738Y, SureChEMBL:SCHEMBL5403668, MolPort-006-188-468

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Chemical structure information

SMILES:
O=Cc1cccn1CC

InChI:
InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

InChIKey:
DVLGEHCERRWDIX-UHFFFAOYSA-N

DeepSMILES:
O=Cccccn5CC

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: -1.204

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Chemical structure download