2-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile

• ChemBase ID: 291367
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: N#CCc1c(C)[nH]c2ncccc12
• Canonical SMILES: N#CCc1c(C)[nH]c2c1cccn2
• InChI: InChI=1S/C10H9N3/c1-7-8(4-5-11)9-3-2-6-12-10(9)13-7/h2-3,6H,4H2,1H3,(H,12,13)
• InChIKey: WFUXFYZANYUCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
• IUPAC Traditional name: 2-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
• Synonyms: 2-(2-Methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

Database IDs

• CAS Number: 4414-86-2
• PubChem SID: 180676898
• PubChem CID: 19916764

CALCULATED PROPERTIES

• Acid pKa: 13.90499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0997447
• LogD (pH = 7.4): 1.1168326
• Log P: 1.1170559
• Molar Refractivity: 50.3768 cm^3
• Polarizability: 19.26122 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%