(5-methyl-2-oxidanylidene-oxolan-3-yl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (5-methyl-2-oxidanylidene-oxolan-3-yl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (5-methyl-2-oxo-tetrahydrofuran-3-yl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (5-methyl-2-oxo-3-oxolanyl) ester IUPAC Name: (5-methyl-2-oxooxolan-3-yl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-keto-5-methyl-tetrahydrofuran-3-yl) ester Formula: C18H22N2O6 MolecularWeight: 362.37708

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(=O)O1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1CC(C(=O)O1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H22N2O6/c1-12-10-16(18(22)25-12)26-17(21)13-6-7-14(15(11-13)20(23)24)19-8-4-2-3-5-9-19/h6-7,11-12,16H,2-5,8-10H2,1H3