[2-[(2,3-dimethylcyclohexyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[(2,3-dimethylcyclohexyl)amino]-2-keto-ethyl] ester Formula: C17H21BrN2O5 MolecularWeight: 413.26304

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1C)NC(=O)COC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-]

Isomeric SMILES

CC1CCCC(C1C)NC(=O)COC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-]

InChI

InChI=1S/C17H21BrN2O5/c1-10-4-3-5-14(11(10)2)19-16(21)9-25-17(22)12-6-7-13(18)15(8-12)20(23)24/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,21)