[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-methyl-6-nitro-benzoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-methyl-6-nitro-benzoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-methyl-6-nitro-benzoate CAS Name: 2-methyl-6-nitrobenzoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate Traditional Name: 2-methyl-6-nitro-benzoic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C17H22N2O5 MolecularWeight: 334.36698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC(C)C(=O)N2CCCCCC2

Isomeric SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O[C@@H](C)C(=O)N2CCCCCC2

InChI

InChI=1S/C17H22N2O5/c1-12-8-7-9-14(19(22)23)15(12)17(21)24-13(2)16(20)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11H2,1-2H3/t13-/m0/s1