[1-[(2-cyano-3-methyl-butan-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-(4-chloranyl-2-nitro-phenoxy)benzoate

Systemtic Name: [1-[(2-cyano-3-methyl-butan-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-(4-chloranyl-2-nitro-phenoxy)benzoate Openeye Name: [2-[(1-cyano-1,2-dimethyl-propyl)amino]-1-methyl-2-oxo-ethyl] 4-(4-chloro-2-nitro-phenoxy)benzoate CAS Name: 4-(4-chloro-2-nitrophenoxy)benzoic acid [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate Traditional Name: 4-(4-chloro-2-nitro-phenoxy)benzoic acid [2-[(1-cyano-1,2-dimethyl-propyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C22H22ClN3O6 MolecularWeight: 459.87958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)C(C)OC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(C)(C#N)NC(=O)C(C)OC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H22ClN3O6/c1-13(2)22(4,12-24)25-20(27)14(3)31-21(28)15-5-8-17(9-6-15)32-19-10-7-16(23)11-18(19)26(29)30/h5-11,13-14H,1-4H3,(H,25,27)