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

• ChemBase ID: 283962
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: N1(C(=O)C(=O)c2c1cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)N(C)C(=O)C2=O
• InChI: InChI=1S/C9H6FNO2/c1-11-7-4-5(10)2-3-6(7)8(12)9(11)13/h2-4H,1H3
• InChIKey: BDMHRNWVOHIJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11147996
• PubChem SID: 180669493
• PubChem CID: 14793041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95831156
• LogD (pH = 7.4): 0.95831156
• Log P: 0.95831156
• Molar Refractivity: 43.8073 cm^3
• Polarizability: 16.130411 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%