[2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: [2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-[4-(cyanomethyl)anilino]-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-[4-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-[4-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NC3=CC=C(C=C3)CC#N

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NC3=CC=C(C=C3)CC#N

InChI

InChI=1S/C21H20N4O6/c22-8-7-15-1-3-16(4-2-15)23-20(26)14-31-21(27)18-13-17(25(28)29)5-6-19(18)24-9-11-30-12-10-24/h1-6,13H,7,9-12,14H2,(H,23,26)