5-bromo-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 265816
• Molecular Formular: C11H6BrNO2
• Molecular Mass: 264.07484
• Monoisotopic Mass: 262.95819044
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CC#C
• Canonical SMILES: C#CCN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C11H6BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h1,3-4,6H,5H2
• InChIKey: CVGGOCHTMCUPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-(prop-2-yn-1-yl)indole-2,3-dione
• Synonyms: 5-bromo-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD02108126
• PubChem SID: 164321726
• PubChem CID: 1728639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8124453
• LogD (pH = 7.4): 1.8124453
• Log P: 1.8124453
• Molar Refractivity: 58.7939 cm^3
• Polarizability: 21.852547 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%