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

• ChemBase ID: 60687
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)CCC
• Canonical SMILES: CCCN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h3-4,6H,2,5H2,1H3
• InChIKey: RSOPTJFYJLURGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01117162
• PubChem SID: 162026428
• PubChem CID: 1722911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4636927
• LogD (pH = 7.4): 2.4636927
• Log P: 2.4636927
• Molar Refractivity: 60.4863 cm^3
• Polarizability: 22.917477 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%