Molecule ID: 12589

IUPAC Name: 1-nitrohexane

Description: The molecule is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.

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

SELFIES: [C][C][C][C][C][C][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3

Molecular Properties:
- Polar Surface Area: 45.8 Ų
- LogP: 2.7