methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 90997
• Molecular Formular: C7H5BrO4
• Molecular Mass: 233.0162
• Monoisotopic Mass: 231.93712064
• SMILES: o1cc(cc(c1=O)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(=O)c(c1)Br
• InChI: InChI=1S/C7H5BrO4/c1-11-6(9)4-2-5(8)7(10)12-3-4/h2-3H,1H3
• InChIKey: CGWCMWNFFICVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-oxopyran-3-carboxylate
• Synonyms: Methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate 95%

Database IDs

• MDL Number: MFCD00463742
• PubChem SID: 162077701
• PubChem CID: 680940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3857974
• LogD (pH = 7.4): 1.3857974
• Log P: 1.3857974
• Molar Refractivity: 44.4731 cm^3
• Polarizability: 17.037426 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true