6-methyl-1H,4H,5H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase ID: 77788
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1c2c(c(=O)[nH]c(c2)C)cc1
• Canonical SMILES: Cc1[nH]c(=O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H8N2O/c1-5-4-7-6(2-3-9-7)8(11)10-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: AOOJOHWTXRDJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,4H,5H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 6-methyl-1H,5H-pyrrolo[3,2-c]pyridin-4-one
• Synonyms: 1,5-Dihydro-6-methyl-4H-pyrrolo[3,2-c]pyridin-4-one

Database IDs

• CAS Number: 178268-91-2
• MDL Number: MFCD11035731
• PubChem SID: 162042653
• PubChem CID: 10487009

CALCULATED PROPERTIES

• Acid pKa: 11.683021
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5261874
• LogD (pH = 7.4): 0.5261664
• Log P: 0.52618766
• Molar Refractivity: 43.8912 cm^3
• Polarizability: 15.502205 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant