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

Systemtic Name: [1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 2-methyl-3-nitro-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C18H21N3O5 MolecularWeight: 359.37644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC(C)C(=O)NC2(CCCCC2)C#N

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC(C)C(=O)NC2(CCCCC2)C#N

InChI

InChI=1S/C18H21N3O5/c1-12-14(7-6-8-15(12)21(24)25)17(23)26-13(2)16(22)20-18(11-19)9-4-3-5-10-18/h6-8,13H,3-5,9-10H2,1-2H3,(H,20,22)