5-bromo-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 28424
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)C)O
• Canonical SMILES: CC(=O)CC1(O)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)
• InChIKey: JIEOWMKDHNNNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
• Synonyms: 5-Bromo-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD00656031
• PubChem SID: 160991731
• PubChem CID: 53471

CALCULATED PROPERTIES

• Acid pKa: 11.497245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2462234
• LogD (pH = 7.4): 1.2461897
• Log P: 1.2462238
• Molar Refractivity: 62.8457 cm^3
• Polarizability: 23.638481 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false