(Z)-[(3Z)-3-[(acetyloxy)imino]-1,4-dibromobutan-2-ylidene]amino acetate

• ChemBase ID: 120442
• Molecular Formular: C8H10Br2N2O4
• Molecular Mass: 357.984
• Monoisotopic Mass: 355.90073081
• SMILES: C(=N\OC(=O)C)(/C(=N/OC(=O)C)/CBr)\CBr
• Canonical SMILES: BrC/C(=N\OC(=O)C)/C(=N/OC(=O)C)/CBr
• InChI: InChI=1S/C8H10Br2N2O4/c1-5(13)15-11-7(3-9)8(4-10)12-16-6(2)14/h3-4H2,1-2H3/b11-7+,12-8+
• InChIKey: WJIZQROZLVVZAP-MKICQXMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[(3Z)-3-[(acetyloxy)imino]-1,4-dibromobutan-2-ylidene]amino acetate
• IUPAC Traditional name: (Z)-[(3Z)-3-[(acetyloxy)imino]-1,4-dibromobutan-2-ylidene]amino acetate
• Synonyms: (2Z,3Z)-1,4-dibromobutane-2,3-dione O,O-diacetyl dioxime

Database IDs

• PubChem SID: 162214795
• PubChem CID: 9582079

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.145923
• LogD (pH = 7.4): 2.1459231
• Log P: 2.1459231
• Molar Refractivity: 62.9606 cm^3
• Polarizability: 24.61746 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true