1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

• ChemBase ID: 63340
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c12nc(C#N)ccc1cc[nH]2
• Canonical SMILES: N#Cc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H5N3/c9-5-7-2-1-6-3-4-10-8(6)11-7/h1-4H,(H,10,11)
• InChIKey: GAFBPZMOMITHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile; 6-Cyano-7-azaindole

Database IDs

• CAS Number: 189882-33-5
• MDL Number: MFCD06659673
• PubChem SID: 162029079
• PubChem CID: 10534776

CALCULATED PROPERTIES

• Acid pKa: 15.37646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4637396
• LogD (pH = 7.4): 1.4637439
• Log P: 1.4637439
• Molar Refractivity: 40.2898 cm^3
• Polarizability: 15.815079 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%