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

• ChemBase ID: 260758
• Molecular Formular: C8H3FN2O4
• Molecular Mass: 210.1188232
• Monoisotopic Mass: 210.00768481
• SMILES: c1([N+](=O)[O-])cc2c(NC(=O)C2=O)cc1F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H3FN2O4/c9-4-2-5-3(1-6(4)11(14)15)7(12)8(13)10-5/h1-2H,(H,10,12,13)
• InChIKey: PUULBMGUQRBTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-nitro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-fluoro-5-nitro-1H-indole-2,3-dione
• Synonyms: 6-fluoro-5-nitro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09735741
• PubChem SID: 164316668
• PubChem CID: 16788980

CALCULATED PROPERTIES

• Acid pKa: 8.516577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6838326
• LogD (pH = 7.4): 1.6538839
• Log P: 1.6842297
• Molar Refractivity: 48.0161 cm^3
• Polarizability: 16.42199 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%