3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 245978
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)C(c2c(N1)cccc2)(O)C
• Canonical SMILES: O=C1Nc2c(C1(C)O)cccc2
• InChI: InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)
• InChIKey: XCHBYBKNFIOSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-methyloxindole
• Synonyms: 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD10699556
• PubChem SID: 164301888
• PubChem CID: 151066

CALCULATED PROPERTIES

• Acid pKa: 11.780694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7896574
• LogD (pH = 7.4): 0.78964
• Log P: 0.7896576
• Molar Refractivity: 45.6364 cm^3
• Polarizability: 16.938896 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%