(6-nitrobenzo[a]pyren-7-yl) ethanoate

Systemtic Name: (6-nitrobenzo[a]pyren-7-yl) ethanoate Openeye Name: (6-nitrobenzo[a]pyren-7-yl) acetate CAS Name: acetic acid (6-nitro-7-benzo[a]pyrenyl) ester IUPAC Name: (6-nitrobenzo[a]pyren-7-yl) acetate Traditional Name: acetic acid (6-nitrobenzo[a]pyren-7-yl) ester Formula: C22H13NO4 MolecularWeight: 355.34292

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=CC2=C3C=CC4=C5C3=C(C=CC5=CC=C4)C(=C21)[N+](=O)[O-]

Isomeric SMILES

CC(=O)OC1=CC=CC2=C3C=CC4=C5C3=C(C=CC5=CC=C4)C(=C21)[N+](=O)[O-]

InChI

InChI=1S/C22H13NO4/c1-12(24)27-18-7-3-6-15-16-10-8-13-4-2-5-14-9-11-17(20(16)19(13)14)22(21(15)18)23(25)26/h2-11H,1H3