[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-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=CC(=C(C=C1)NCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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