7-chloro-5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 275925
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)C)Cl
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H6ClNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: ADICIMUACYTZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-chloro-5-methyl-1H-indole-2,3-dione
• Synonyms: 7-chloro-5-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06260739
• PubChem SID: 164331835
• PubChem CID: 597455

CALCULATED PROPERTIES

• Acid pKa: 8.469738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7185674
• LogD (pH = 7.4): 2.6853528
• Log P: 2.7190096
• Molar Refractivity: 50.321 cm^3
• Polarizability: 18.241135 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%