(Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride

• ChemBase ID: 120345
• Molecular Formular: C3H4Cl2N4O2
• Molecular Mass: 198.99546
• Monoisotopic Mass: 197.97113075
• SMILES: c1(c(non1)N)/C(=N/O)/Cl.Cl
• Canonical SMILES: Nc1nonc1/C(=N/O)/Cl.Cl
• InChI: InChI=1S/C3H3ClN4O2.ClH/c4-2(6-9)1-3(5)8-10-7-1;/h9H,(H2,5,8);1H/b6-2-
• InChIKey: JIDUWHSBGBUULQ-FHERWMFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride
• IUPAC Traditional name: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride
• Synonyms: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbimidoyl chloride hydrochloride

Database IDs

• PubChem SID: 162214698
• PubChem CID: 51051835

CALCULATED PROPERTIES

• Acid pKa: 3.5028825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9361193
• LogD (pH = 7.4): -2.4496908
• Log P: -0.086134665
• Molar Refractivity: 36.0069 cm^3
• Polarizability: 12.080343 Å^3
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl