Summary

IMPPAT Phytochemical identifier: IMPHY012398

Phytochemical name: Isoxazolin-5-one

Synonymous chemical names:
isoxazolin-5-one

External chemical identifiers:
CID:170745, ChEBI:76851, SureChEMBL:SCHEMBL145528

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Chemical structure information

SMILES:
O=c1cc[nH]o1

InChI:
InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H

InChIKey:
HZVPJXOQDCOJRJ-UHFFFAOYSA-N

DeepSMILES:
O=ccc[nH]o5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc[nH]o1

Scaffold Graph/Node level:
OC1CCNO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Isoxazoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.17

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Chemical structure download