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

• ChemBase ID: 113953
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
• InChIKey: NJOPQQPDPYWFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-chloro-1-methylindole-2,3-dione
• Synonyms: 5-chloro-1-methylindoline-2,3-dione; 5-Chloro-1-methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 60434-13-1
• MDL Number: MFCD02956479
• PubChem SID: 162098865
• PubChem CID: 108941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4196543
• LogD (pH = 7.4): 1.4196543
• Log P: 1.4196543
• Molar Refractivity: 48.3957 cm^3
• Polarizability: 18.297712 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.175

Product Information

• Purity: 95+%