2-(pyrrolidin-1-yl)propanenitrile

• ChemBase ID: 112638
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: CC(C#N)N1CCCC1
• Canonical SMILES: CC(N1CCCC1)C#N
• InChI: InChI=1S/C7H12N2/c1-7(6-8)9-4-2-3-5-9/h7H,2-5H2,1H3
• InChIKey: DCDYFOMXDLNINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)propanenitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)propanenitrile
• Synonyms: α-PYRROLIDINOPROPIONITRILE

Database IDs

• PubChem SID: 162106738
• PubChem CID: 12510991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17800331
• LogD (pH = 7.4): 0.6661205
• Log P: 0.7006633
• Molar Refractivity: 37.0869 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225089

MP Biomedicals Rare Chemical collection