2-chloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide

• ChemBase ID: 251476
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C11H9ClN2O3/c1-14-10(16)7-3-2-6(13-9(15)5-12)4-8(7)11(14)17/h2-4H,5H2,1H3,(H,13,15)
• InChIKey: NKDMKULFMVHJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
• Synonyms: 2-chloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide

Database IDs

• MDL Number: MFCD04133251
• PubChem SID: 164307386
• PubChem CID: 19581348

CALCULATED PROPERTIES

• Acid pKa: 12.729603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6921533
• LogD (pH = 7.4): 0.69215137
• Log P: 0.6921533
• Molar Refractivity: 63.8277 cm^3
• Polarizability: 22.825811 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%