1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 85004
• Molecular Formular: C12H11BrO
• Molecular Mass: 251.11914
• Monoisotopic Mass: 249.99932697
• SMILES: O=C(C1CC1Br)/C=C/c1ccccc1
• Canonical SMILES: BrC1CC1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C12H11BrO/c13-11-8-10(11)12(14)7-6-9-4-2-1-3-5-9/h1-7,10-11H,8H2
• InChIKey: ZYXUUWXFTFPWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220529
• PubChem SID: 162072120
• PubChem CID: 5712159

CALCULATED PROPERTIES

• Acid pKa: 19.254393
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.554784
• LogD (pH = 7.4): 3.554784
• Log P: 3.554784
• Molar Refractivity: 61.5602 cm^3
• Polarizability: 23.18033 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true