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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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