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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-nitrobenzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-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=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)CCC#N

Isomeric SMILES

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

InChI

InChI=1S/C16H16N4O5/c1-12-5-2-6-13(15(12)20(23)24)16(22)25-11-14(21)19(9-3-7-17)10-4-8-18/h2,5-6H,3-4,9-11H2,1H3