ethyl 6-chloro-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 182061
• Molecular Formular: C12H9ClO4
• Molecular Mass: 252.65046
• Monoisotopic Mass: 252.01893645
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C12H9ClO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3
• InChIKey: HDBCARVARPQBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164237971
• PubChem CID: 602094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7106826
• LogD (pH = 7.4): 2.7106826
• Log P: 2.7106826
• Molar Refractivity: 61.9454 cm^3
• Polarizability: 23.927485 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds