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

• ChemBase ID: 115650
• Molecular Formular: C9H5Cl2NO2
• Molecular Mass: 230.0475
• Monoisotopic Mass: 228.96973377
• SMILES: N1(C(=O)C(=O)c2c1c(cc(c2)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C9H5Cl2NO2/c1-12-7-5(8(13)9(12)14)2-4(10)3-6(7)11/h2-3H,1H3
• InChIKey: ICPLFAXXZDVXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,7-dichloro-1-methylindole-2,3-dione
• Synonyms: 5,7-dichloro-1-methylindoline-2,3-dione; 5,7-Dichloro-1-methyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD08755719
• PubChem SID: 162100354
• PubChem CID: 13547640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.023699
• LogD (pH = 7.4): 2.023699
• Log P: 2.023699
• Molar Refractivity: 53.2005 cm^3
• Polarizability: 20.266045 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.783

Product Information

• Purity: 95+%