2-(1H-pyrrol-2-yl)acetonitrile

• ChemBase ID: 263401
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: N#CCc1[nH]ccc1
• Canonical SMILES: N#CCc1ccc[nH]1
• InChI: InChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h1-2,5,8H,3H2
• InChIKey: MKVATVUOVMCHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-pyrrol-2-yl)acetonitrile
• Synonyms: 2-(1H-pyrrol-2-yl)acetonitrile; (1H-Pyrrol-2-yl)-acetonitrile

Database IDs

• CAS Number: 50551-29-6
• MDL Number: MFCD09878875
• PubChem SID: 164319311
• PubChem CID: 13067931

CALCULATED PROPERTIES

• Acid pKa: 14.0837555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6688282
• LogD (pH = 7.4): 0.6688281
• Log P: 0.6688282
• Molar Refractivity: 30.9812 cm^3
• Polarizability: 11.554967 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.17

Product Information

• Purity: 95%; 97%