[2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate

Systemtic Name: [2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Openeye Name: [2-(4-methyl-3-nitro-anilino)-2-oxo-ethyl] 1-(5-cyano-2-pyridyl)piperidine-4-carboxylate CAS Name: 1-(5-cyano-2-pyridinyl)-4-piperidinecarboxylic acid [2-(4-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Traditional Name: 1-(5-cyano-2-pyridyl)isonipecotic acid [2-keto-2-(4-methyl-3-nitro-anilino)ethyl] ester Formula: C21H21N5O5 MolecularWeight: 423.42194

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5/c1-14-2-4-17(10-18(14)26(29)30)24-20(27)13-31-21(28)16-6-8-25(9-7-16)19-5-3-15(11-22)12-23-19/h2-5,10,12,16H,6-9,13H2,1H3,(H,24,27)