2-(azepan-2-yl)-1-[3-nitro-4,5-bis(oxidanyl)phenyl]ethanone hydrochloride

Systemtic Name: 2-(azepan-2-yl)-1-[3-nitro-4,5-bis(oxidanyl)phenyl]ethanone hydrochloride Openeye Name: 2-(azepan-2-yl)-1-(3,4-dihydroxy-5-nitro-phenyl)ethanone hydrochloride CAS Name: 2-(2-azepanyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethanone hydrochloride IUPAC Name: 2-(azepan-2-yl)-1-(3,4-dihydroxy-5-nitrophenyl)ethanone hydrochloride Traditional Name: 2-(azepan-2-yl)-1-(3,4-dihydroxy-5-nitro-phenyl)ethanone hydrochloride Formula: C14H19ClN2O5 MolecularWeight: 330.76406

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(NCC1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-].Cl

Isomeric SMILES

C1CCC(NCC1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-].Cl

InChI

InChI=1S/C14H18N2O5.ClH/c17-12(8-10-4-2-1-3-5-15-10)9-6-11(16(20)21)14(19)13(18)7-9;/h6-7,10,15,18-19H,1-5,8H2;1H