7-fluoro-5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 256256
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)C)F
• Canonical SMILES: Cc1cc(F)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H6FNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: PLDJBBLAQSTSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-fluoro-5-methyl-1H-indole-2,3-dione
• Synonyms: 7-fluoro-5-methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 442910-92-1
• MDL Number: MFCD09734323
• PubChem SID: 164312166
• PubChem CID: 16787565

CALCULATED PROPERTIES

• Acid pKa: 8.112131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2566602
• LogD (pH = 7.4): 2.18483
• Log P: 2.2576668
• Molar Refractivity: 45.7326 cm^3
• Polarizability: 16.06123 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%