Summary

IMPPAT Phytochemical identifier: IMPHY016224

Phytochemical name: 4-Cyclopentene-1,3-dione

Synonymous chemical names:
2-cyclopentene-1,4-dione

External chemical identifiers:
CID:70258, ChEMBL:CHEMBL224231, ZINC:ZINC000004521345, FDASRS:P054EQ880I, SureChEMBL:SCHEMBL277815, MolPort-003-926-951

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Chemical structure information

SMILES:
O=C1C=CC(=O)C1

InChI:
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2

InChIKey:
MCFZBCCYOPSZLG-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)C5

Functional groups:
O=C1C=CC(=O)C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C1

Scaffold Graph/Node level:
OC1CCC(O)C1

Scaffold Graph level:
CC1CCC(C)C1

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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: Polyketides

NP-Likeness score: 1.376

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Chemical structure download