7-fluoro-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 96914
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: N1C(=O)/C(=N/O)/c2c1c(ccc2)F
• Canonical SMILES: O/N=C\1/C(=O)Nc2c1cccc2F
• InChI: InChI=1S/C8H5FN2O2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11-13/h1-3,13H,(H,10,11,12)
• InChIKey: NTVMSTRPGVBVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-fluoro-3-(hydroxyimino)-1H-indol-2-one
• Synonyms: 7-Fluoro-3-(hydroxyimino)indolin-2-one; 7-Fluoroisatin-3-oxime 98%

Database IDs

• CAS Number: 143884-84-8
• MDL Number: MFCD09998159
• PubChem SID: 162083558
• PubChem CID: 5400707

CALCULATED PROPERTIES

• Acid pKa: 5.804124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9295814
• LogD (pH = 7.4): -0.4355084
• Log P: 1.1037253
• Molar Refractivity: 44.5131 cm^3
• Polarizability: 15.685836 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-208°C

Safety Information

• Storage Warning: Irritant/Keep Cold