2-{[(4-bromo-2-methylphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71560
• Molecular Formular: C16H13BrN2O2
• Molecular Mass: 345.19062
• Monoisotopic Mass: 344.01603967
• SMILES: c12c(C(=O)N(C1=O)CNc1ccc(cc1C)Br)cccc2
• Canonical SMILES: Brc1ccc(c(c1)C)NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H13BrN2O2/c1-10-8-11(17)6-7-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3
• InChIKey: APQVRLMOTSHLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromo-2-methylphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(4-bromo-2-methylphenyl)amino]methyl}isoindole-1,3-dione
• Synonyms: 2-{[(4-Bromo-2-methylphenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103766
• PubChem CID: 2731202

CALCULATED PROPERTIES

• Acid pKa: 17.198229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5833478
• LogD (pH = 7.4): 3.5838664
• Log P: 3.583873
• Molar Refractivity: 85.9678 cm^3
• Polarizability: 31.273363 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT