[2-[(2-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

Systemtic Name: [2-[(2-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate Openeye Name: [2-(2-methyl-3-nitro-anilino)-2-oxo-ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [2-(2-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [2-keto-2-(2-methyl-3-nitro-anilino)ethyl] ester Formula: C21H25BrN2O5 MolecularWeight: 465.3376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)COC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br

InChI

InChI=1S/C21H25BrN2O5/c1-13-16(3-2-4-17(13)24(27)28)23-18(25)11-29-19(26)10-20-6-14-5-15(7-20)9-21(22,8-14)12-20/h2-4,14-15H,5-12H2,1H3,(H,23,25)/t14-,15+,20?,21?