5-methoxy-2,3-dihydro-1H-inden-2-one

• ChemBase ID: 294281
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: COc1ccc2CC(=O)Cc2c1
• Canonical SMILES: COc1ccc2c(c1)CC(=O)C2
• InChI: InChI=1S/C10H10O2/c1-12-10-3-2-7-4-9(11)5-8(7)6-10/h2-3,6H,4-5H2,1H3
• InChIKey: CEYJHHLKVOTTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 5-methoxy-1,3-dihydroinden-2-one
• Synonyms: 5-Methoxy-2-indanone

Database IDs

• CAS Number: 76413-89-3
• PubChem SID: 180679812
• PubChem CID: 12728226

CALCULATED PROPERTIES

• Acid pKa: 14.595412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6440424
• LogD (pH = 7.4): 1.6440424
• Log P: 1.6440424
• Molar Refractivity: 46.0438 cm^3
• Polarizability: 17.704985 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%