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

• ChemBase ID: 60686
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)CCCC
• Canonical SMILES: CCCCN1c2ccc(cc2C(=O)C1=O)Br
• InChI: InChI=1S/C12H12BrNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
• InChIKey: OQHCOYLIOZLIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-butyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-butylindole-2,3-dione
• Synonyms: 5-Bromo-1-butyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD02108042
• PubChem SID: 162026427
• PubChem CID: 1728638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9082613
• LogD (pH = 7.4): 2.9082613
• Log P: 2.9082613
• Molar Refractivity: 65.0873 cm^3
• Polarizability: 24.730682 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false