Summary

IMPPAT Phytochemical identifier: IMPHY007223

Phytochemical name: (2-Nitroethyl)benzene

Synonymous chemical names:
1-nitro-2-phenyl ethane, 2-phenyl-nitroethane

External chemical identifiers:
CID:80208, ChEMBL:CHEMBL4572176, ZINC:ZINC000001608651, SureChEMBL:SCHEMBL264237, MolPort-006-117-514

---

Chemical structure information

SMILES:
[O-][N+](=O)CCc1ccccc1

InChI:
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey:
XAWCLWKTUKMCMO-UHFFFAOYSA-N

DeepSMILES:
[O-][N+]=O)CCcccccc6

Functional groups:
C[N+](=O)[O-]

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.193

---

Chemical structure download