methyl 3-nitro-4-(5-oxidanylidene-1,4-diazepan-1-yl)benzoate

Systemtic Name: methyl 3-nitro-4-(5-oxidanylidene-1,4-diazepan-1-yl)benzoate Openeye Name: methyl 3-nitro-4-(5-oxo-1,4-diazepan-1-yl)benzoate CAS Name: 3-nitro-4-(5-oxo-1,4-diazepan-1-yl)benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-(5-oxo-1,4-diazepan-1-yl)benzoate Traditional Name: 4-(5-keto-1,4-diazepan-1-yl)-3-nitro-benzoic acid methyl ester Formula: C13H15N3O5 MolecularWeight: 293.2753

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCC(=O)NCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCC(=O)NCC2)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O5/c1-21-13(18)9-2-3-10(11(8-9)16(19)20)15-6-4-12(17)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,17)