methyl 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-5-nitro-benzoate Openeye Name: methyl 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-5-nitro-benzoate CAS Name: 2-[4-[(4-cyanophenyl)methyl]-1-piperazinyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-(4-cyanobenzyl)piperazino]-5-nitro-benzoic acid methyl ester Formula: C20H20N4O4 MolecularWeight: 380.3972

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H20N4O4/c1-28-20(25)18-12-17(24(26)27)6-7-19(18)23-10-8-22(9-11-23)14-16-4-2-15(13-21)3-5-16/h2-7,12H,8-11,14H2,1H3