2-{[6-(bromomethyl)pyridin-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 798825
• Molecular Formular: C15H11BrN2O2
• Molecular Mass: 331.16404
• Monoisotopic Mass: 330.0003896
• SMILES: C1(=O)N(C(=O)c2c1cccc2)Cc1nc(ccc1)CBr
• Canonical SMILES: BrCc1cccc(n1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11BrN2O2/c16-8-10-4-3-5-11(17-10)9-18-14(19)12-6-1-2-7-13(12)15(18)20/h1-7H,8-9H2
• InChIKey: NFOIFTJARPIMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(bromomethyl)pyridin-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[6-(bromomethyl)pyridin-2-yl]methyl}isoindole-1,3-dione
• Synonyms: 2-((6-(bromomethyl)pyridin-2-yl)methyl)isoindoline-1,3-dione

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3570938
• LogD (pH = 7.4): 2.3595495
• Log P: 2.359581
• Molar Refractivity: 78.4732 cm^3
• Polarizability: 29.246965 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%