[2-[(2-methoxy-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate

Systemtic Name: [2-[(2-methoxy-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate Openeye Name: [2-(2-methoxy-4-nitro-anilino)-2-oxo-ethyl] 2-(3-bromo-1-adamantyl)acetate CAS Name: 2-(3-bromo-1-adamantyl)acetic acid [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate Traditional Name: 2-(3-bromo-1-adamantyl)acetic acid [2-keto-2-(2-methoxy-4-nitro-anilino)ethyl] ester Formula: C21H25BrN2O6 MolecularWeight: 481.337

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br

InChI

InChI=1S/C21H25BrN2O6/c1-29-17-5-15(24(27)28)2-3-16(17)23-18(25)11-30-19(26)10-20-6-13-4-14(7-20)9-21(22,8-13)12-20/h2-3,5,13-14H,4,6-12H2,1H3,(H,23,25)