Summary

IMPPAT Phytochemical identifier: IMPHY017070

Phytochemical name: 6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one

Synonymous chemical names:
phenol,2-(5-isoxazolyl)-4-(1-methylethyl)-

External chemical identifiers:
CID:136232084, ZINC:ZINC000002574002

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Chemical structure information

SMILES:
Oc1ccc(cc1c1ccno1)C(C)C

InChI:
InChI=1S/C12H13NO2/c1-8(2)9-3-4-11(14)10(7-9)12-5-6-13-15-12/h3-8,14H,1-2H3

InChIKey:
LLFVBKFDJZAAAT-UHFFFAOYSA-N

DeepSMILES:
Occcccc6cccno5)))))))CC)C

Functional groups:
cO, cnoc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccno2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCNO2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.34

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Chemical structure download