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

• ChemBase ID: 54767
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc2c(c1)C(=O)CN2C(=O)C
• Canonical SMILES: CC(=O)N1CC(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
• InChIKey: AUMJJQZNOVOCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16800-68-3; 33025-60-4
• MDL Number: MFCD00466593
• PubChem SID: 162059530
• PubChem CID: 538819

CALCULATED PROPERTIES

• Acid pKa: 7.7906613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33178356
• LogD (pH = 7.4): 0.1860199
• Log P: 0.3339988
• Molar Refractivity: 47.8806 cm^3
• Polarizability: 18.21815 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%