7-chloro-4-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 238621
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: N1c2c(C(=O)C1=O)c(ccc2Cl)C
• Canonical SMILES: O=C1Nc2c(C1=O)c(C)ccc2Cl
• InChI: InChI=1S/C9H6ClNO2/c1-4-2-3-5(10)7-6(4)8(12)9(13)11-7/h2-3H,1H3,(H,11,12,13)
• InChIKey: ZEUWWCOQJNSGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-chloro-4-methyl-1H-indole-2,3-dione
• Synonyms: 7-chloro-4-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD22375424
• PubChem SID: 164294531
• PubChem CID: 71756204

CALCULATED PROPERTIES

• Acid pKa: 8.38193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7184684
• LogD (pH = 7.4): 2.6781929
• Log P: 2.7190096
• Molar Refractivity: 50.321 cm^3
• Polarizability: 18.238811 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%