Summary

IMPPAT Phytochemical identifier: IMPHY005357

Phytochemical name: 5-Oxo-2(5H)-isoxazolepropanenitrile

Synonymous chemical names:
5-oxo-2(5h)-isoxazolepropanenitrile

External chemical identifiers:
CID:171055, ChEBI:173579

---

Chemical structure information

SMILES:
C(n1ccc(=O)o1)CC#N

InChI:
InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2

InChIKey:
DNSSEQBYSHSUGR-UHFFFAOYSA-N

DeepSMILES:
Cnccc=O)o5)))))CC#N

Functional groups:
CC#N, c=O, con(c)C

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCNO1

Scaffold Graph level:
CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Isoxazoles

NP-Likeness score: -0.986

---

Chemical structure download