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

• ChemBase ID: 86411
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
• InChI: InChI=1S/C16H13ClN2O2/c1-9-3-5-11(6-4-9)8-19-15(20)12-7-10(2)18-14(17)13(12)16(19)21/h3-7H,8H2,1-2H3
• InChIKey: HAYOYFVZSLFLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261363-76-2
• MDL Number: MFCD00177180
• PubChem SID: 162073527
• PubChem CID: 2798809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.892913
• LogD (pH = 7.4): 2.892913
• Log P: 2.892913
• Molar Refractivity: 82.166 cm^3
• Polarizability: 30.174137 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful