Summary

IMPPAT Phytochemical identifier: IMPHY013877

Phytochemical name: 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one

Synonymous chemical names:
2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3-one

External chemical identifiers:
CID:152213, ChEMBL:CHEMBL451316, SureChEMBL:SCHEMBL914279

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC(C(=O)N2)O

InChI:
InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)

InChIKey:
NDEPTLCFICMYLH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OCC=O)N6))O

Functional groups:
O=C1NccOC1O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COc2ccccc2N1

Scaffold Graph/Node level:
OC1COC2CCCCC2N1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazines

ClassyFire Subclass: Benzoxazinones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: 0.988

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Chemical structure download