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

• ChemBase ID: 248307
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1(c(=O)cc2c(c1)NCC2)C
• Canonical SMILES: Cn1cc2NCCc2cc1=O
• InChI: InChI=1S/C8H10N2O/c1-10-5-7-6(2-3-9-7)4-8(10)11/h4-5,9H,2-3H2,1H3
• InChIKey: YVNJYIVGFDDEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304217
• PubChem CID: 71758441

CALCULATED PROPERTIES

• Acid pKa: 18.476933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6620853
• LogD (pH = 7.4): -1.0024167
• Log P: -0.5932477
• Molar Refractivity: 43.8168 cm^3
• Polarizability: 15.874056 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.088

Product Information

• Purity: 95%