5-(2-bromopropanoyl)-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 243338
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: N1(C(=O)Cc2c1ccc(C(=O)C(Br)C)c2)C
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)C(=O)C(Br)C
• InChI: InChI=1S/C12H12BrNO2/c1-7(13)12(16)8-3-4-10-9(5-8)6-11(15)14(10)2/h3-5,7H,6H2,1-2H3
• InChIKey: OEZZORQLLHKMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromopropanoyl)-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-bromopropanoyl)-1-methyl-3H-indol-2-one
• Synonyms: 5-(2-bromopropanoyl)-1-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD11182381
• PubChem SID: 164299248
• PubChem CID: 43144148

CALCULATED PROPERTIES

• Acid pKa: 12.968488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7853671
• LogD (pH = 7.4): 1.7853659
• Log P: 1.7853671
• Molar Refractivity: 65.3342 cm^3
• Polarizability: 24.644829 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%