(3,3-dimethyl-2-oxidanylidene-butyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C19H26N2O5 MolecularWeight: 362.42014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N2O5/c1-19(2,3)17(22)13-26-18(23)14-8-9-15(16(12-14)21(24)25)20-10-6-4-5-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3