1-acetyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-3-one

• ChemBase ID: 159233
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1ccnc2c1C(=O)CN2C(=O)C
• Canonical SMILES: CC(=O)N1CC(=O)c2c1nccc2
• InChI: InChI=1S/C9H8N2O2/c1-6(12)11-5-8(13)7-3-2-4-10-9(7)11/h2-4H,5H2,1H3
• InChIKey: NDXCSLGFVXYJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-3-one
• IUPAC Traditional name: 1-acetyl-2H-pyrrolo[2,3-b]pyridin-3-one
• Synonyms: 1-Acetyl-1,2-dihydro-3H-pyrrolo[2,3-b]pyridin-3-one

Database IDs

• CAS Number: 155818-89-6
• PubChem SID: 162253368
• PubChem CID: 11819554

CALCULATED PROPERTIES

• Acid pKa: 7.0210752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30213225
• LogD (pH = 7.4): -0.8183841
• Log P: -0.2892161
• Molar Refractivity: 46.0372 cm^3
• Polarizability: 17.355013 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A