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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C16H16N4O5 MolecularWeight: 344.32204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C16H16N4O5/c1-12-10-13(4-5-14(12)20(23)24)16(22)25-11-15(21)19(8-2-6-17)9-3-7-18/h4-5,10H,2-3,8-9,11H2,1H3