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

• ChemBase ID: 96642
• Molecular Formular: C15H9Cl2FN2O2
• Molecular Mass: 339.1485632
• Monoisotopic Mass: 338.00251112
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1c(cccc1F)Cl
• Canonical SMILES: Cc1nc(Cl)c2c(c1)C(=O)N(C2=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H9Cl2FN2O2/c1-7-5-8-12(13(17)19-7)15(22)20(14(8)21)6-9-10(16)3-2-4-11(9)18/h2-5H,6H2,1H3
• InChIKey: KLTQXUZYWVFTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261363-77-3
• MDL Number: MFCD00177181
• PubChem SID: 162083291
• PubChem CID: 2781847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1262383
• LogD (pH = 7.4): 3.1262383
• Log P: 3.1262383
• Molar Refractivity: 82.146 cm^3
• Polarizability: 30.119743 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true