1H-pyrrolo[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 292831
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: N#Cc1c[nH]c2c1ccnc2
• Canonical SMILES: N#Cc1c[nH]c2c1ccnc2
• InChI: InChI=1S/C8H5N3/c9-3-6-4-11-8-5-10-2-1-7(6)8/h1-2,4-5,11H
• InChIKey: YGBVNOWBCXLIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-3-carbonitrile

Database IDs

• CAS Number: 25957-69-1
• PubChem SID: 180678362
• PubChem CID: 53412676

CALCULATED PROPERTIES

• Acid pKa: 12.113324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6626473
• LogD (pH = 7.4): 0.7097795
• Log P: 0.7104316
• Molar Refractivity: 40.7092 cm^3
• Polarizability: 16.503078 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%