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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H21N5O5 MolecularWeight: 435.43264

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O5/c23-10-4-12-26(13-5-11-24)21(28)16-32-22(29)18-8-9-19(20(14-18)27(30)31)25-15-17-6-2-1-3-7-17/h1-3,6-9,14,25H,4-5,12-13,15-16H2