2-oxidanylidenepropyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: 2-oxidanylidenepropyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: acetonyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid 2-oxopropyl ester IUPAC Name: 2-oxopropyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid acetonyl ester Formula: C16H20N2O5 MolecularWeight: 320.3404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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