pyrrolidine-2-carbonitrile

• ChemBase ID: 287475
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: N#CC1CCCN1
• Canonical SMILES: N#CC1CCCN1
• InChI: InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h5,7H,1-3H2
• InChIKey: ALSCEGDXFJIYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2-carbonitrile
• IUPAC Traditional name: pyrrolidine-2-carbonitrile
• Synonyms: Pyrrolidine-2-carbonitrile

Database IDs

• CAS Number: 5626-49-3
• PubChem SID: 180673006
• PubChem CID: 4712728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3179569
• LogD (pH = 7.4): -0.12872484
• Log P: -0.039192542
• Molar Refractivity: 27.0436 cm^3
• Polarizability: 10.578656 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%