[1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C17H18BrN3O5 MolecularWeight: 424.24592

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1(CCCCC1)C#N)OC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1(CCCCC1)C#N)OC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-]

InChI

InChI=1S/C17H18BrN3O5/c1-11(15(22)20-17(10-19)7-3-2-4-8-17)26-16(23)12-5-6-13(18)14(9-12)21(24)25/h5-6,9,11H,2-4,7-8H2,1H3,(H,20,22)