2-(4,5-dihydro-1H-imidazol-2-yl)acetonitrile

• ChemBase ID: 246232
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: C1(=NCCN1)CC#N
• Canonical SMILES: N#CCC1=NCCN1
• InChI: InChI=1S/C5H7N3/c6-2-1-5-7-3-4-8-5/h1,3-4H2,(H,7,8)
• InChIKey: CWDFRBNFCCNDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-yl)acetonitrile
• Synonyms: 2-(4,5-dihydro-1H-imidazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD23144258
• PubChem SID: 164302142
• PubChem CID: 20314800

CALCULATED PROPERTIES

• Acid pKa: 11.83373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8760593
• LogD (pH = 7.4): -1.4464453
• Log P: -0.6805223
• Molar Refractivity: 29.6708 cm^3
• Polarizability: 10.93854 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.245

Product Information

• Purity: 95%