[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H20N4O5 MolecularWeight: 396.3966

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O5/c1-14-4-7-16(8-5-14)23(11-3-10-21)19(25)13-29-20(26)15-6-9-17(22-2)18(12-15)24(27)28/h4-9,12,22H,3,11,13H2,1-2H3