7-bromo-1,5-dimethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 113404
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: N1(C(=O)C(=O)c2c1c(cc(c2)C)Br)C
• Canonical SMILES: Cc1cc(Br)c2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C10H8BrNO2/c1-5-3-6-8(7(11)4-5)12(2)10(14)9(6)13/h3-4H,1-2H3
• InChIKey: KAGORGSQXLSCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,5-dimethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-bromo-1,5-dimethylindole-2,3-dione
• Synonyms: 7-bromo-1,5-dimethylindoline-2,3-dione; 7-Bromo-1,5-dimethyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 124807-89-2
• MDL Number: MFCD00566037
• PubChem SID: 162097930
• PubChem CID: 2063514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0977836
• LogD (pH = 7.4): 2.0977836
• Log P: 2.0977836
• Molar Refractivity: 56.2549 cm^3
• Polarizability: 21.04369 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.812

Product Information

• Purity: 94%