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

• ChemBase ID: 86410
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccccc1
• Canonical SMILES: Cc1nc(Cl)c2c(c1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C15H11ClN2O2/c1-9-7-11-12(13(16)17-9)15(20)18(14(11)19)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: MOTAXJABYUDWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261363-75-1
• MDL Number: MFCD00113508
• PubChem SID: 162073526
• PubChem CID: 2798807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3794916
• LogD (pH = 7.4): 2.3794918
• Log P: 2.3794918
• Molar Refractivity: 77.1248 cm^3
• Polarizability: 28.41565 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true