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

• ChemBase ID: 57466
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1cc(cc2c1N(C)C(=O)C2=O)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C9H6FNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
• InChIKey: VHJRLOILUKMNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-fluoro-1-methylindole-2,3-dione
• Synonyms: 5-fluoro-1-methylindoline-2,3-dione; 5-Fluoro-1-methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 773-91-1
• MDL Number: MFCD02956480
• PubChem SID: 162062229
• PubChem CID: 1818553

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: 16.130821 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false