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

• ChemBase ID: 34780
• Molecular Formular: C15H10Br2N2O2
• Molecular Mass: 410.0601
• Monoisotopic Mass: 407.91090157
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Br)CNc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NCN1C(=O)c2c(C1=O)cc(cc2)Br
• InChI: InChI=1S/C15H10Br2N2O2/c16-9-1-4-11(5-2-9)18-8-19-14(20)12-6-3-10(17)7-13(12)15(19)21/h1-7,18H,8H2
• InChIKey: NLUJGOJQXZIPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-bromo-2-{[(4-bromophenyl)amino]methyl}isoindole-1,3-dione
• Synonyms: 5-Bromo-2-{[(4-bromophenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00221869
• PubChem SID: 160998087
• PubChem CID: 988774

CALCULATED PROPERTIES

• Acid pKa: 17.243265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8386195
• LogD (pH = 7.4): 3.839197
• Log P: 3.8392043
• Molar Refractivity: 88.5494 cm^3
• Polarizability: 32.518543 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false