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

• ChemBase ID: 275875
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: C1(=O)Nc2c(C1(CC)CC)cc(cc2)Br
• Canonical SMILES: CCC1(CC)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C12H14BrNO/c1-3-12(4-2)9-7-8(13)5-6-10(9)14-11(12)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: QUXWTPUEQGPBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13192264
• PubChem SID: 164331785
• PubChem CID: 21986250

CALCULATED PROPERTIES

• Acid pKa: 13.191973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8289406
• LogD (pH = 7.4): 3.8289402
• Log P: 3.8289406
• Molar Refractivity: 65.4852 cm^3
• Polarizability: 24.599977 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.924

Product Information

• Purity: 95%