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

• ChemBase ID: 256736
• Molecular Formular: C8H3FN2O4
• Molecular Mass: 210.1188232
• Monoisotopic Mass: 210.00768481
• SMILES: c12c([N+](=O)[O-])cc(cc1C(=O)C(=O)N2)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3FN2O4/c9-3-1-4-6(5(2-3)11(14)15)10-8(13)7(4)12/h1-2H,(H,10,12,13)
• InChIKey: WGBLCTOGPSHGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742036
• PubChem SID: 164312646
• PubChem CID: 16795212

CALCULATED PROPERTIES

• Acid pKa: 7.9019923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6825978
• LogD (pH = 7.4): 1.5721351
• Log P: 1.6842297
• Molar Refractivity: 48.0161 cm^3
• Polarizability: 16.424097 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%