[2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate

Systemtic Name: [2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Openeye Name: [2-(2-methyl-6-nitro-anilino)-2-oxo-ethyl] 1-(5-cyano-2-pyridyl)piperidine-4-carboxylate CAS Name: 1-(5-cyano-2-pyridinyl)-4-piperidinecarboxylic acid [2-(2-methyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Traditional Name: 1-(5-cyano-2-pyridyl)isonipecotic acid [2-keto-2-(2-methyl-6-nitro-anilino)ethyl] ester Formula: C21H21N5O5 MolecularWeight: 423.42194

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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