(3Z)-5-bromo-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 232617
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: C\1(=N/O)/C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)
• InChIKey: APYQTLASEQODSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5-bromo-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-5-bromo-3-(hydroxyimino)-1H-indol-2-one
• Synonyms: (3Z)-5-bromo-1H-indole-2,3-dione 3-oxime

Database IDs

• CAS Number: 49675-78-7
• MDL Number: MFCD00091876
• PubChem SID: 164288527
• PubChem CID: 5718466

CALCULATED PROPERTIES

• Acid pKa: 5.9877534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6080651
• LogD (pH = 7.4): 0.34588647
• Log P: 1.729776
• Molar Refractivity: 51.9195 cm^3
• Polarizability: 18.873793 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%