4-fluoro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 263268
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c12c(NC(=O)C1=O)c(ccc2F)C
• Canonical SMILES: O=C1Nc2c(C1=O)c(F)ccc2C
• InChI: InChI=1S/C9H6FNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: GMOIUCVMHIKMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-fluoro-7-methyl-1H-indole-2,3-dione
• Synonyms: 4-fluoro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06409071
• PubChem SID: 164319178
• PubChem CID: 16791214

CALCULATED PROPERTIES

• Acid pKa: 8.76953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.257445
• LogD (pH = 7.4): 2.240429
• Log P: 2.2576668
• Molar Refractivity: 45.7326 cm^3
• Polarizability: 16.06261 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%