methyl 4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 119956
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C11H8O4/c1-14-11(13)10-6-8(12)7-4-2-3-5-9(7)15-10/h2-6H,1H3
• InChIKey: WNVKMIHNAHIVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 4-oxochromene-2-carboxylate
• Synonyms: methyl 4-oxo-4H-chromene-2-carboxylate

Database IDs

• PubChem SID: 162108212
• PubChem CID: 29057

CALCULATED PROPERTIES

• Acid pKa: 12.01876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6763345
• LogD (pH = 7.4): 1.676336
• Log P: 1.6763345
• Molar Refractivity: 53.3625 cm^3
• Polarizability: 20.092516 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true