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

• ChemBase ID: 60689
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)CC=C
• Canonical SMILES: C=CCN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h2-4,6H,1,5H2
• InChIKey: CUBZPJNMBNGTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02214736
• PubChem SID: 162026430
• PubChem CID: 2165101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.315612
• LogD (pH = 7.4): 2.315612
• Log P: 2.315612
• Molar Refractivity: 60.3764 cm^3
• Polarizability: 22.663935 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false