5-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 278900
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(=O)c2c(cc([nH]1)C)cc[nH]2
• Canonical SMILES: Cc1cc2cc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C8H8N2O/c1-5-4-6-2-3-9-7(6)8(11)10-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: YNCVOFVJUZQLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 5-methyl-1H,6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 5-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD20233549
• PubChem SID: 164334810
• PubChem CID: 54595031

CALCULATED PROPERTIES

• Acid pKa: 12.266759
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5261876
• LogD (pH = 7.4): 0.52618235
• Log P: 0.52618766
• Molar Refractivity: 43.8912 cm^3
• Polarizability: 15.502285 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.217

Product Information

• Purity: 95%