2-(5-chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide

• ChemBase ID: 115648
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Cl)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)C(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C10H7ClN2O3/c11-5-1-2-7-6(3-5)9(15)10(16)13(7)4-8(12)14/h1-3H,4H2,(H2,12,14)
• InChIKey: FCRIBMAHQQLAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(5-chloro-2,3-dioxoindol-1-yl)acetamide
• Synonyms: 2-(5-Chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide

Database IDs

• MDL Number: MFCD08755000
• PubChem SID: 162100353
• PubChem CID: 18803070

CALCULATED PROPERTIES

• Acid pKa: 14.232117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.090695
• LogD (pH = 7.4): 0.09069505
• Log P: 0.090695
• Molar Refractivity: 56.3025 cm^3
• Polarizability: 21.429764 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.136

Product Information

• Purity: 95+%