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

• ChemBase ID: 59170
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N1c2c(CC1=O)cccc2C
• Canonical SMILES: O=C1Cc2c(N1)c(C)ccc2
• InChI: InChI=1S/C9H9NO/c1-6-3-2-4-7-5-8(11)10-9(6)7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: UAIKQUZQXSTAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-methyl-1,3-dihydroindol-2-one
• Synonyms: 7-Methyl-1,3-dihydro-2H-indol-2-one; 7-Methylindolin-2-one

Database IDs

• CAS Number: 3680-28-2
• MDL Number: MFCD02179609
• PubChem SID: 162063933
• PubChem CID: 3014225

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.373343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5854716
• LogD (pH = 7.4): 1.5854712
• Log P: 1.5854716
• Molar Refractivity: 44.6261 cm^3
• Polarizability: 16.237543 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%