hexyl 3-nitrobenzo[a]pyrene-6-carboxylate

Systemtic Name: hexyl 3-nitrobenzo[a]pyrene-6-carboxylate Openeye Name: hexyl 3-nitrobenzo[a]pyrene-6-carboxylate CAS Name: 3-nitro-6-benzo[a]pyrenecarboxylic acid hexyl ester IUPAC Name: hexyl 3-nitrobenzo[a]pyrene-6-carboxylate Traditional Name: 3-nitrobenzo[a]pyrene-6-carboxylic acid hexyl ester Formula: C27H23NO4 MolecularWeight: 425.47582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C1=C2C=CC3=C(C=CC4=C3C2=C(C=C4)C5=CC=CC=C51)[N+](=O)[O-]

Isomeric SMILES

CCCCCCOC(=O)C1=C2C=CC3=C(C=CC4=C3C2=C(C=C4)C5=CC=CC=C51)[N+](=O)[O-]

InChI

InChI=1S/C27H23NO4/c1-2-3-4-7-16-32-27(29)26-19-9-6-5-8-18(19)20-12-10-17-11-15-23(28(30)31)21-13-14-22(26)25(20)24(17)21/h5-6,8-15H,2-4,7,16H2,1H3