[1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-acetamidoadamantane-1-carboxylate

Systemtic Name: [1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-acetamidoadamantane-1-carboxylate Openeye Name: [1-methyl-2-(3-nitroanilino)-2-oxo-ethyl] 3-acetamidoadamantane-1-carboxylate CAS Name: 3-acetamido-1-adamantanecarboxylic acid [1-(3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate Traditional Name: 3-acetamidoadamantane-1-carboxylic acid [2-keto-1-methyl-2-(3-nitroanilino)ethyl] ester Formula: C22H27N3O6 MolecularWeight: 429.46628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C23CC4CC(C2)CC(C4)(C3)NC(=O)C

Isomeric SMILES

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C23CC4CC(C2)CC(C4)(C3)NC(=O)C

InChI

InChI=1S/C22H27N3O6/c1-13(19(27)23-17-4-3-5-18(7-17)25(29)30)31-20(28)21-8-15-6-16(9-21)11-22(10-15,12-21)24-14(2)26/h3-5,7,13,15-16H,6,8-12H2,1-2H3,(H,23,27)(H,24,26)