Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016280

Phytochemical name: 5-Methyl-1H-pyrrole-2-carbaldehyde

Synonymous chemical names:
5-methyl-1h-pyrrole-2-carboxaldehyde

External chemical identifiers:
CID:CID_14508, ZINC:ZINC000001574403, FDASRS:SP16VW48RI, SureChEMBL:SCHEMBL2818048, MolPort-001-780-581

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Chemical structure information

SMILES:
Cc1ccc([nH]1)C=O

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

InChIKey:
LFWLUDLUCDRDAF-UHFFFAOYSA-N

DeepSMILES:
Ccccc[nH]5)C=O

Functional groups:
c[nH]c, cC=O

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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: 0.714

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Chemical structure download