5-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 275876
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C1(=O)Nc2c(C1(C)C)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(C)(C)C(=O)N2
• InChI: InChI=1S/C10H10BrNO/c1-10(2)7-5-6(11)3-4-8(7)12-9(10)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: YCHSJOIHTKPUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3,3-dimethyl-1H-indol-2-one
• Synonyms: 5-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD11919699
• PubChem SID: 164331786
• PubChem CID: 12052796

CALCULATED PROPERTIES

• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.217338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9398034
• LogD (pH = 7.4): 2.9398026
• Log P: 2.9398034
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 20.961212 Å^3

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%