5-bromo-1-ethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 113393
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)CC
• Canonical SMILES: CCN1c2ccc(cc2C(=O)C1=O)Br
• InChI: InChI=1S/C10H8BrNO2/c1-2-12-8-4-3-6(11)5-7(8)9(13)10(12)14/h3-5H,2H2,1H3
• InChIKey: HKVOCQYGIYOURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-ethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-ethylindole-2,3-dione
• Synonyms: 5-bromo-1-ethyl-2,3-dihydro-1H-indole-2,3-dione; 5-Bromo-1-ethyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 69736-76-1
• MDL Number: MFCD01183651
• PubChem SID: 162097849
• PubChem CID: 1571574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9411702
• LogD (pH = 7.4): 1.9411702
• Log P: 1.9411702
• Molar Refractivity: 55.9623 cm^3
• Polarizability: 21.108576 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: 1.817
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%; 95+%