methyl 7-methoxy-3-oxo-2,3-dihydro-1H-indene-1-carboxylate

• ChemBase ID: 274122
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(c2c(C(=O)C1)cccc2OC)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)c2c1c(OC)ccc2
• InChI: InChI=1S/C12H12O4/c1-15-10-5-3-4-7-9(13)6-8(11(7)10)12(14)16-2/h3-5,8H,6H2,1-2H3
• InChIKey: CUMSZOUTQINMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-3-oxo-2,3-dihydro-1H-indene-1-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-3-oxo-1,2-dihydroindene-1-carboxylate
• Synonyms: methyl 7-methoxy-3-oxo-2,3-dihydro-1H-indene-1-carboxylate

Database IDs

• MDL Number: MFCD18838732
• PubChem SID: 164330032
• PubChem CID: 14843829

CALCULATED PROPERTIES

• Acid pKa: 12.462243
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0475233
• LogD (pH = 7.4): 1.0475196
• Log P: 1.0475233
• Molar Refractivity: 57.1979 cm^3
• Polarizability: 22.16998 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%