6-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 279259
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: N1C(=O)C(c2c1cc(cc2)Br)O
• Canonical SMILES: O=C1Nc2c(C1O)ccc(c2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3,7,11H,(H,10,12)
• InChIKey: VXOHMTIZHYANEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-bromo-3-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 6-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD11149373
• PubChem SID: 164335169
• PubChem CID: 43179286

CALCULATED PROPERTIES

• Acid pKa: 11.782242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1256441
• LogD (pH = 7.4): 1.1256268
• Log P: 1.1256443
• Molar Refractivity: 48.5459 cm^3
• Polarizability: 18.049492 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.106

Product Information

• Purity: 95%