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

• ChemBase ID: 294491
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: O=C1Nc2c(c(C)ccc2)C1
• Canonical SMILES: O=C1Nc2c(C1)c(C)ccc2
• InChI: InChI=1S/C9H9NO/c1-6-3-2-4-8-7(6)5-9(11)10-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: USRZZPHRQZGXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-methyl-1,3-dihydroindol-2-one
• Synonyms: 4-Methylindolin-2-one

Database IDs

• CAS Number: 13220-46-7
• MDL Number: MFCD09835631
• PubChem SID: 180680022
• PubChem CID: 12579382

CALCULATED PROPERTIES

• Acid pKa: 13.270208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5854715
• LogD (pH = 7.4): 1.585471
• Log P: 1.5854716
• Molar Refractivity: 44.6261 cm^3
• Polarizability: 16.237188 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%