8-(2-bromoprop-2-en-1-yl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 86229
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: o1c2c(c(ccc2c(cc1=O)C)O)CC(=C)Br
• Canonical SMILES: BrC(=C)Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C13H11BrO3/c1-7-5-12(16)17-13-9(7)3-4-11(15)10(13)6-8(2)14/h3-5,15H,2,6H2,1H3
• InChIKey: XVVZGYIASWHJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-bromoprop-2-en-1-yl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-(2-bromoprop-2-en-1-yl)-7-hydroxy-4-methylchromen-2-one
• Synonyms: 8-(2-bromoallyl)-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00729111
• PubChem SID: 162073345
• PubChem CID: 5712551

CALCULATED PROPERTIES

• Acid pKa: 7.596484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1198819
• LogD (pH = 7.4): 2.9113083
• Log P: 3.1233232
• Molar Refractivity: 69.787 cm^3
• Polarizability: 26.15748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true