7-[(2-bromoprop-2-en-1-yl)oxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 81126
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: o1c2c(ccc(c2)OCC(=C)Br)c(cc1=O)C
• Canonical SMILES: BrC(=C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H11BrO3/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,2,7H2,1H3
• InChIKey: SIEZLKYPPOEGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00104901
• PubChem SID: 162068245
• PubChem CID: 342449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0578039
• LogD (pH = 7.4): 3.0578039
• Log P: 3.0578039
• Molar Refractivity: 68.9907 cm^3
• Polarizability: 26.227478 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true