[2-[(2-cyano-3-methyl-butan-2-yl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-[(2-cyano-3-methyl-butan-2-yl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[(1-cyano-1,2-dimethyl-propyl)amino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-[(1-cyano-1,2-dimethyl-propyl)amino]-2-keto-ethyl] ester Formula: C16H19N3O5 MolecularWeight: 333.33916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC(C)(C#N)C(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC(C)(C#N)C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C16H19N3O5/c1-10(2)16(4,9-17)18-14(20)8-24-15(21)12-6-5-11(3)13(7-12)19(22)23/h5-7,10H,8H2,1-4H3,(H,18,20)