2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide

• ChemBase ID: 82415
• Molecular Formular: C5H6Cl2N4O
• Molecular Mass: 209.03334
• Monoisotopic Mass: 207.99186619
• SMILES: n1(c(c(Cl)nc1)Cl)C/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H6Cl2N4O/c6-4-5(7)11(2-9-4)1-3(8)10-12/h2,12H,1H2,(H2,8,10)
• InChIKey: UPBRBPFKJJVGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N'-hydroxyethanimidamide
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD01763835
• PubChem SID: 162069534
• PubChem CID: 9582208

CALCULATED PROPERTIES

• Acid pKa: 8.698693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.052144736
• LogD (pH = 7.4): -0.0629134
• Log P: -0.040583808
• Molar Refractivity: 46.4321 cm^3
• Polarizability: 17.494864 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true