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

• ChemBase ID: 81208
• Molecular Formular: C7H7Br3O
• Molecular Mass: 346.84188
• Monoisotopic Mass: 343.80470084
• SMILES: O=C1C(=C(C(C1Br)(C)C)Br)Br
• Canonical SMILES: O=C1C(=C(C(C1Br)(C)C)Br)Br
• InChI: InChI=1S/C7H7Br3O/c1-7(2)5(9)3(8)4(11)6(7)10/h6H,1-2H3
• InChIKey: GDOWPVPCUGJNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00104783
• PubChem SID: 162068327
• PubChem CID: 2777060

CALCULATED PROPERTIES

• Acid pKa: 16.991718
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4085753
• LogD (pH = 7.4): 3.4085753
• Log P: 3.4085753
• Molar Refractivity: 56.2796 cm^3
• Polarizability: 21.685955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true