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

Systemtic Name: hexyl 6-nitrobenzo[a]pyrene-1-carboxylate Openeye Name: hexyl 6-nitrobenzo[a]pyrene-1-carboxylate CAS Name: 6-nitro-1-benzo[a]pyrenecarboxylic acid hexyl ester IUPAC Name: hexyl 6-nitrobenzo[a]pyrene-1-carboxylate Traditional Name: 6-nitrobenzo[a]pyrene-1-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(C5=CC=CC=C35)[N+](=O)[O-])C=C1

Isomeric SMILES

CCCCCCOC(=O)C1=C2C=CC3=C4C2=C(C=CC4=C(C5=CC=CC=C35)[N+](=O)[O-])C=C1

InChI

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