5-acetyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 258721
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1C(=O)Cc2c1ccc(c2)C(=O)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C(=O)C
• InChI: InChI=1S/C10H9NO2/c1-6(12)7-2-3-9-8(4-7)5-10(13)11-9/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: HRMQSJQDTTZJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-acetyl-1,3-dihydroindol-2-one
• Synonyms: 5-acetyl-2,3-dihydro-1H-indol-2-one

Database IDs

• CAS Number: 64483-69-8
• MDL Number: MFCD07782089
• PubChem SID: 164314631
• PubChem CID: 10219643

CALCULATED PROPERTIES

• Acid pKa: 12.787891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6296977
• LogD (pH = 7.4): 0.62969595
• Log P: 0.6296977
• Molar Refractivity: 49.9877 cm^3
• Polarizability: 18.214834 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%