3-(2-ethyl-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 33824
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1(c(ncc1)CC)CCC#N
• Canonical SMILES: CCc1nccn1CCC#N
• InChI: InChI=1S/C8H11N3/c1-2-8-10-5-7-11(8)6-3-4-9/h5,7H,2-3,6H2,1H3
• InChIKey: QISPCYXLKLRPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)propanenitrile
• Synonyms: 3-(2-Ethyl-1H-imidazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD12026944
• PubChem SID: 160997131
• PubChem CID: 22902573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31831118
• LogD (pH = 7.4): 0.47939804
• Log P: 0.6749973
• Molar Refractivity: 42.7404 cm^3
• Polarizability: 16.113317 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false