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

• ChemBase ID: 71492
• Molecular Formular: C15H10Cl2N2O2
• Molecular Mass: 321.1581
• Monoisotopic Mass: 320.01193293
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CNc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H10Cl2N2O2/c16-12-6-5-9(7-13(12)17)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7,18H,8H2
• InChIKey: GHFYXLZKGGGKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103761
• PubChem CID: 740987

CALCULATED PROPERTIES

• Acid pKa: 16.403708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5096123
• LogD (pH = 7.4): 3.5097861
• Log P: 3.5097885
• Molar Refractivity: 82.9134 cm^3
• Polarizability: 30.533892 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT