Molecule ID: 21694

IUPAC Name: 1-nitropyrene

Description: The molecule is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.

SMILES: O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34

SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]

InChI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

Molecular Properties:
- Polar Surface Area: 45.8 Ų
- LogP: 5.0