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

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C20H23ClN2O5 MolecularWeight: 406.86002

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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

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

InChI

InChI=1S/C20H23ClN2O5/c1-12-2-3-15(23(26)27)5-16(12)22-17(24)10-28-18(25)19-6-13-4-14(7-19)9-20(21,8-13)11-19/h2-3,5,13-14H,4,6-11H2,1H3,(H,22,24)/t13-,14+,19?,20?