[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C16H20N2O5 MolecularWeight: 320.3404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N2O5/c1-12-13(7-6-8-14(12)18(21)22)16(20)23-11-15(19)17-9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3