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

• ChemBase ID: 71017
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N1C(=O)Cc2cc(ccc12)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C
• InChI: InChI=1S/C9H9NO/c1-6-2-3-8-7(4-6)5-9(11)10-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: HXQDSHSATAEREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3484-35-3
• MDL Number: MFCD02379906
• PubChem SID: 162036723
• PubChem CID: 5325716

CALCULATED PROPERTIES

• Acid pKa: 12.273898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5854715
• LogD (pH = 7.4): 1.5854658
• Log P: 1.5854716
• Molar Refractivity: 44.6261 cm^3
• Polarizability: 16.236582 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%