[1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-oxidanyladamantane-1-carboxylate

Systemtic Name: [1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(2-chloro-4-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-hydroxyadamantane-1-carboxylate CAS Name: 3-hydroxy-1-adamantanecarboxylic acid [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate Traditional Name: 3-hydroxyadamantane-1-carboxylic acid [2-(2-chloro-4-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C20H23ClN2O6 MolecularWeight: 422.85942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O6/c1-11(17(24)22-16-3-2-14(23(27)28)5-15(16)21)29-18(25)19-6-12-4-13(7-19)9-20(26,8-12)10-19/h2-3,5,11-13,26H,4,6-10H2,1H3,(H,22,24)