4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 86412
• Molecular Formular: C15H9Cl3N2O2
• Molecular Mass: 355.60316
• Monoisotopic Mass: 353.97296058
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
• InChI: InChI=1S/C15H9Cl3N2O2/c1-7-4-10-12(13(18)19-7)15(22)20(14(10)21)6-8-2-3-9(16)5-11(8)17/h2-5H,6H2,1H3
• InChIKey: NGUJSTDPKDUMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: 4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
• Synonyms: 4-chloro-2-(2,4-dichlorobenzyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione

Database IDs

• CAS Number: 261363-78-4
• MDL Number: MFCD00177182
• PubChem SID: 162073528
• PubChem CID: 2798814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.587581
• LogD (pH = 7.4): 3.5875812
• Log P: 3.5875812
• Molar Refractivity: 86.7344 cm^3
• Polarizability: 32.281696 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true