[2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(2,3-dimethyl-6-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-(2,3-dimethyl-6-nitro-anilino)-2-keto-ethyl] ester Formula: C21H25ClN2O5 MolecularWeight: 420.8866

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Cl)C

Isomeric SMILES

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl)C

InChI

InChI=1S/C21H25ClN2O5/c1-12-3-4-16(24(27)28)18(13(12)2)23-17(25)10-29-19(26)20-6-14-5-15(7-20)9-21(22,8-14)11-20/h3-4,14-15H,5-11H2,1-2H3,(H,23,25)/t14-,15+,20?,21?