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

• ChemBase ID: 71546
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: c12ccccc1C(=O)N(C2=O)CNc1cccc(c1C)Cl
• Canonical SMILES: Clc1cccc(c1C)NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H13ClN2O2/c1-10-13(17)7-4-8-14(10)18-9-19-15(20)11-5-2-3-6-12(11)16(19)21/h2-8,18H,9H2,1H3
• InChIKey: VZHGVYWTQCHMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103908
• PubChem CID: 280590

CALCULATED PROPERTIES

• Acid pKa: 16.702318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4188828
• LogD (pH = 7.4): 3.4191616
• Log P: 3.4191651
• Molar Refractivity: 83.1498 cm^3
• Polarizability: 30.354286 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT