[2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[4-(cyanomethyl)anilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[4-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[4-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C16H13N3O4 MolecularWeight: 311.29212

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC#N)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

C1=CC(=CC=C1CC#N)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C16H13N3O4/c17-8-5-12-1-3-14(4-2-12)18-15(20)11-23-16(21)13-6-9-19(22)10-7-13/h1-4,6-7,9-10H,5,11H2,(H,18,20)