hexyl 1-nitrobenzo[a]pyrene-6-carboxylate

Systemtic Name: hexyl 1-nitrobenzo[a]pyrene-6-carboxylate Openeye Name: hexyl 1-nitrobenzo[a]pyrene-6-carboxylate CAS Name: 1-nitro-6-benzo[a]pyrenecarboxylic acid hexyl ester IUPAC Name: hexyl 1-nitrobenzo[a]pyrene-6-carboxylate Traditional Name: 1-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=C4C2=C(C=CC4=C(C=C3)[N+](=O)[O-])C5=CC=CC=C51

Isomeric SMILES

CCCCCCOC(=O)C1=C2C=CC3=C4C2=C(C=CC4=C(C=C3)[N+](=O)[O-])C5=CC=CC=C51

InChI

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