6-tert-butyl-4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 84311
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: N1C(=O)c2c(cc(nc2Cl)C(C)(C)C)C1=O
• Canonical SMILES: O=C1NC(=O)c2c1cc(nc2Cl)C(C)(C)C
• InChI: InChI=1S/C11H11ClN2O2/c1-11(2,3)6-4-5-7(8(12)13-6)10(16)14-9(5)15/h4H,1-3H3,(H,14,15,16)
• InChIKey: PAHXJPWNCYMWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113830
• PubChem SID: 162071427
• PubChem CID: 2781870

CALCULATED PROPERTIES

• Acid pKa: 7.6088085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2274358
• LogD (pH = 7.4): 2.024761
• Log P: 2.230879
• Molar Refractivity: 61.3179 cm^3
• Polarizability: 22.562792 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true