3-(4-bromophenyl)-1-cyclopropylprop-2-en-1-one

• ChemBase ID: 82056
• Molecular Formular: C12H11BrO
• Molecular Mass: 251.11914
• Monoisotopic Mass: 249.99932697
• SMILES: O=C(C1CC1)/C=C/c1ccc(cc1)Br
• Canonical SMILES: O=C(C1CC1)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrO/c13-11-6-1-9(2-7-11)3-8-12(14)10-4-5-10/h1-3,6-8,10H,4-5H2
• InChIKey: FTFKRKODZVLSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-cyclopropylprop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-cyclopropylprop-2-en-1-one
• Synonyms: 3-(4-bromophenyl)-1-cyclopropylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00708843
• PubChem SID: 162069175
• PubChem CID: 736672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.014261
• LogD (pH = 7.4): 4.014261
• Log P: 4.014261
• Molar Refractivity: 61.633 cm^3
• Polarizability: 23.2721 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true