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

• ChemBase ID: 33820
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1cn(cc1)CCC#N
• Canonical SMILES: N#CCCn1cncc1
• InChI: InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2
• InChIKey: XEQIISVRKIKCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(imidazol-1-yl)propanenitrile
• Synonyms: 3-(1H-Imidazol-1-yl)propanenitrile

Database IDs

• CAS Number: 23996-53-4
• MDL Number: MFCD01910107
• PubChem SID: 160997127
• PubChem CID: 557278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.680572
• LogD (pH = 7.4): -0.21626858
• Log P: -0.14860323
• Molar Refractivity: 33.6728 cm^3
• Polarizability: 12.515119 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.558

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%