[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O5/c1-22(2)17-10-9-15(13-18(17)24(27)28)20(26)29-14-19(25)23(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3