(Z)-N-[(3Z)-1,4-dibromo-3-(hydroxyimino)butan-2-ylidene]hydroxylamine

• ChemBase ID: 122887
• Molecular Formular: C4H6Br2N2O2
• Molecular Mass: 273.91064
• Monoisotopic Mass: 271.87960144
• SMILES: C(=N\O)(/C(=N/O)/CBr)\CBr
• Canonical SMILES: BrC/C(=N\O)/C(=N/O)/CBr
• InChI: InChI=1S/C4H6Br2N2O2/c5-1-3(7-9)4(2-6)8-10/h9-10H,1-2H2/b7-3+,8-4+
• InChIKey: XPWGPSYCDDKUST-FCXRPNKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[(3Z)-1,4-dibromo-3-(hydroxyimino)butan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[(3Z)-1,4-dibromo-3-(hydroxyimino)butan-2-ylidene]hydroxylamine
• Synonyms: (2Z,3Z)-1,4-dibromobutane-2,3-dione dioxime

Database IDs

• PubChem SID: 162217240
• PubChem CID: 5906107

CALCULATED PROPERTIES

• Acid pKa: 5.2004423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3869631
• LogD (pH = 7.4): -0.12101001
• Log P: 1.8601372
• Molar Refractivity: 44.6576 cm^3
• Polarizability: 17.125599 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Dioxane