4-nitro-2-[3-(2-oxidanylideneazepan-1-yl)propyliminomethyl]phenolate

Systemtic Name: 4-nitro-2-[3-(2-oxidanylideneazepan-1-yl)propyliminomethyl]phenolate Openeye Name: 4-nitro-2-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate CAS Name: 4-nitro-2-[3-(2-oxo-1-azepanyl)propyliminomethyl]phenolate IUPAC Name: 4-nitro-2-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate Traditional Name: 2-[3-(2-ketoazepan-1-yl)propyliminomethyl]-4-nitro-phenolate Formula: C16H20N3O4- MolecularWeight: 318.3477

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CCCN=CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

C1CCC(=O)N(CC1)CCCN=CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C16H21N3O4/c20-15-7-6-14(19(22)23)11-13(15)12-17-8-4-10-18-9-3-1-2-5-16(18)21/h6-7,11-12,20H,1-5,8-10H2/p-1