benzo[a]pyrene; 2-methyl-1,3-dinitro-benzene

Systemtic Name: benzo[a]pyrene; 2-methyl-1,3-dinitro-benzene Openeye Name: benzo[a]pyrene; 2-methyl-1,3-dinitro-benzene CAS Name: benzo[a]pyrene; 2-methyl-1,3-dinitrobenzene IUPAC Name: benzo[a]pyrene; 2-methyl-1,3-dinitrobenzene Traditional Name: benzo[a]pyrene; 2-methyl-1,3-dinitro-benzene Formula: C27H18N2O4 MolecularWeight: 434.44282

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-].C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-].C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

InChI

InChI=1S/C20H12.C7H6N2O4/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-12H;2-4H,1H3