methyl 6-chloro-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 124777
• Molecular Formular: C11H7ClO4
• Molecular Mass: 238.62388
• Monoisotopic Mass: 238.00328638
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C11H7ClO4/c1-15-11(14)10-5-8(13)7-4-6(12)2-3-9(7)16-10/h2-5H,1H3
• InChIKey: QADCAYSHKOBAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-oxochromene-2-carboxylate
• Synonyms: methyl 6-chloro-4-oxo-4H-chromene-2-carboxylate

Database IDs

• PubChem SID: 162219130
• PubChem CID: 13426752

CALCULATED PROPERTIES

• Acid pKa: 11.859145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.280379
• LogD (pH = 7.4): 2.2803783
• Log P: 2.280379
• Molar Refractivity: 58.1673 cm^3
• Polarizability: 22.020935 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true