[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C20H20ClN3O5 MolecularWeight: 417.8429

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)OCC(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])C#N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Cl)C(=O)OCC(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])C#N

InChI

InChI=1S/C20H20ClN3O5/c21-20-7-12-3-13(8-20)6-19(5-12,11-20)18(26)29-10-17(25)23-16-2-1-15(24(27)28)4-14(16)9-22/h1-2,4,12-13H,3,5-8,10-11H2,(H,23,25)/t12-,13+,19?,20?