2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 290138
• Molecular Formular: C8H5N3O
• Molecular Mass: 159.1448
• Monoisotopic Mass: 159.0432618
• SMILES: N#Cc1cnc2NC(=O)Cc2c1
• Canonical SMILES: N#Cc1cnc2c(c1)CC(=O)N2
• InChI: InChI=1S/C8H5N3O/c9-3-5-1-6-2-7(12)11-8(6)10-4-5/h1,4H,2H2,(H,10,11,12)
• InChIKey: JYTNXNRPQFUGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 2-oxo-1H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 2-Oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• CAS Number: 1190321-76-6
• PubChem SID: 180675669
• PubChem CID: 66570659

CALCULATED PROPERTIES

• Acid pKa: 11.59737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30492973
• LogD (pH = 7.4): 0.30490467
• Log P: 0.3049315
• Molar Refractivity: 43.4631 cm^3
• Polarizability: 15.444479 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%