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

• ChemBase ID: 181271
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CC(=C)C
• Canonical SMILES: CC(=C)CN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
• InChIKey: RUGKDKWVOXRCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237181
• PubChem CID: 1755771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5589733
• LogD (pH = 7.4): 2.5589733
• Log P: 2.5589733
• Molar Refractivity: 64.6584 cm^3
• Polarizability: 24.477974 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds