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

• ChemBase ID: 247780
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c12NC(=O)C(=O)c1ccc(c2C)F
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2C)F
• InChI: InChI=1S/C9H6FNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: SCTZCVLCXNUKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-fluoro-7-methyl-1H-indole-2,3-dione
• Synonyms: 6-fluoro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06409073
• PubChem SID: 164303690
• PubChem CID: 10464896

CALCULATED PROPERTIES

• Acid pKa: 8.784078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2574525
• LogD (pH = 7.4): 2.240985
• Log P: 2.2576668
• Molar Refractivity: 45.7326 cm^3
• Polarizability: 16.062237 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%