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

• ChemBase ID: 71549
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: c12ccccc1C(=O)N(C2=O)CNc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11ClN2O2/c16-10-4-3-5-11(8-10)17-9-18-14(19)12-6-1-2-7-13(12)15(18)20/h1-8,17H,9H2
• InChIKey: MOZUUUFQJFCUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103765
• PubChem CID: 304838

CALCULATED PROPERTIES

• Acid pKa: 16.655079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9054797
• LogD (pH = 7.4): 2.9057405
• Log P: 2.9057438
• Molar Refractivity: 78.1086 cm^3
• Polarizability: 28.595455 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT