[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

InChI

InChI=1S/C21H20N4O5/c22-10-13-24(16-6-2-1-3-7-16)20(26)15-30-21(27)18-14-17(25(28)29)8-9-19(18)23-11-4-5-12-23/h1-3,6-9,14H,4-5,11-13,15H2