Summary

IMPPAT Phytochemical identifier: IMPHY007611

Phytochemical name: 4-acetylbenzo[d]oxazol-2(3H)-one

Synonymous chemical names:
4-acetyl benzoxazolin-2-one, 4-acetyl-2(3h)-benzoxazolone

External chemical identifiers:
CID:9989779, ChEMBL:CHEMBL1075970, ChEBI:173818, ZINC:ZINC000013305131, SureChEMBL:SCHEMBL3546681, MolPort-008-155-901

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Chemical structure information

SMILES:
CC(=O)c1cccc2c1[nH]c(=O)o2

InChI:
InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12)

InChIKey:
FZAQRVWPQCXSPC-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6[nH]c=O)o5

Functional groups:
c=O, cC(C)=O, c[nH]c, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2o1

Scaffold Graph/Node level:
OC1NC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazoles

ClassyFire Subclass: Benzoxazolones

NP Classifier Biosynthetic pathway: Alkaloids, Shikimates and Phenylpropanoids

NP-Likeness score: 0.165

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Chemical structure download