2,3,5,5-tetrabromo-4,4-dimethylcyclopent-2-en-1-one

• ChemBase ID: 81206
• Molecular Formular: C7H6Br4O
• Molecular Mass: 425.73794
• Monoisotopic Mass: 421.71521281
• SMILES: O=C1C(C(C(=C1Br)Br)(C)C)(Br)Br
• Canonical SMILES: BrC1=C(Br)C(C(C1=O)(Br)Br)(C)C
• InChI: InChI=1S/C7H6Br4O/c1-6(2)4(9)3(8)5(12)7(6,10)11/h1-2H3
• InChIKey: NNBHWEPFYRYVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,5-tetrabromo-4,4-dimethylcyclopent-2-en-1-one
• IUPAC Traditional name: 2,3,5,5-tetrabromo-4,4-dimethylcyclopent-2-en-1-one
• Synonyms: 2,3,5,5-tetrabromo-4,4-dimethylcyclopent-2-en-1-one

Database IDs

• MDL Number: MFCD00104782
• PubChem SID: 162068325
• PubChem CID: 2777058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7253306
• LogD (pH = 7.4): 3.7253306
• Log P: 3.7253306
• Molar Refractivity: 64.4959 cm^3
• Polarizability: 24.87564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true