[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C20H20N4O5 MolecularWeight: 396.3966

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C20H20N4O5/c1-23(11-5-10-21)19(25)14-29-20(26)17-12-16(24(27)28)8-9-18(17)22-13-15-6-3-2-4-7-15/h2-4,6-9,12,22H,5,11,13-14H2,1H3