2-(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 267281
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CC(=O)N(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N(C)C
• InChI: InChI=1S/C12H11BrN2O3/c1-14(2)10(16)6-15-9-4-3-7(13)5-8(9)11(17)12(15)18/h3-5H,6H2,1-2H3
• InChIKey: XIKJCKJDZGKICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(5-bromo-2,3-dioxoindol-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD11524351
• PubChem SID: 164323191
• PubChem CID: 28492564

CALCULATED PROPERTIES

• Acid pKa: 15.334368
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7027551
• LogD (pH = 7.4): 0.7027551
• Log P: 0.7027551
• Molar Refractivity: 68.9139 cm^3
• Polarizability: 26.069382 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%