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

• ChemBase ID: 69122
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1C(=O)C(c2ccccc12)(C)C
• Canonical SMILES: O=C1Nc2c(C1(C)C)cccc2
• InChI: InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3,3-dimethyl-1H-indol-2-one
• Synonyms: 3,3-dimethyl-2,3-dihydro-1H-indol-2-one; 3,3-Dimethylindolin-2-one

Database IDs

• CAS Number: 19155-24-9
• MDL Number: MFCD00158549
• PubChem SID: 162034851
• PubChem CID: 313100

CALCULATED PROPERTIES

• Acid pKa: 13.267366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1710508
• LogD (pH = 7.4): 2.1710503
• Log P: 2.1710508
• Molar Refractivity: 48.6604 cm^3
• Polarizability: 18.156881 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%