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

• ChemBase ID: 84256
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: N1C(=O)c2c(cc(nc2Cl)C)C1=O
• Canonical SMILES: Cc1nc(Cl)c2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C8H5ClN2O2/c1-3-2-4-5(6(9)10-3)8(13)11-7(4)12/h2H,1H3,(H,11,12,13)
• InChIKey: XIOFGDFAJNWLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40107-91-3
• MDL Number: MFCD00124966
• PubChem SID: 162071372
• PubChem CID: 2781751

CALCULATED PROPERTIES

• Acid pKa: 7.6304984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4280643
• LogD (pH = 7.4): 0.23323919
• Log P: 0.43134263
• Molar Refractivity: 47.6155 cm^3
• Polarizability: 17.10971 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH