2-{[(5-chloro-2-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71537
• Molecular Formular: C16H13ClN2O3
• Molecular Mass: 316.73902
• Monoisotopic Mass: 316.06146997
• SMILES: c1(ccc(c(c1)NCN1C(=O)c2c(C1=O)cccc2)OC)Cl
• Canonical SMILES: COc1ccc(cc1NCN1C(=O)c2c(C1=O)cccc2)Cl
• InChI: InChI=1S/C16H13ClN2O3/c1-22-14-7-6-10(17)8-13(14)18-9-19-15(20)11-4-2-3-5-12(11)16(19)21/h2-8,18H,9H2,1H3
• InChIKey: WWUNRGKZUKYVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-2-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(5-chloro-2-methoxyphenyl)amino]methyl}isoindole-1,3-dione
• Synonyms: 2-{[(5-Chloro-2-methoxyphenyl)amino]-methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103764
• PubChem CID: 2732669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.747536
• LogD (pH = 7.4): 2.7480657
• Log P: 2.7480724
• Molar Refractivity: 84.5718 cm^3
• Polarizability: 31.133963 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.932359

PROPERTIES

Safety Information

• Storage Warning: IRRITANT