[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C17H20N4O5 MolecularWeight: 360.3645

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2

InChI

InChI=1S/C17H20N4O5/c1-19(8-4-7-18)16(22)12-26-17(23)14-11-13(21(24)25)5-6-15(14)20-9-2-3-10-20/h5-6,11H,2-4,8-10,12H2,1H3