1-(propan-2-yl)-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 247873
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(n(cnc1C#N)C(C)C)C#N
• Canonical SMILES: CC(n1cnc(c1C#N)C#N)C
• InChI: InChI=1S/C8H8N4/c1-6(2)12-5-11-7(3-9)8(12)4-10/h5-6H,1-2H3
• InChIKey: AMXZFFJOWGQWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 1-isopropylimidazole-4,5-dicarbonitrile
• Synonyms: 1-(propan-2-yl)-1H-imidazole-4,5-dicarbonitrile

Database IDs

• MDL Number: MFCD18808570
• PubChem SID: 164303783
• PubChem CID: 15721929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8698786
• LogD (pH = 7.4): 0.86987865
• Log P: 0.86987865
• Molar Refractivity: 44.0256 cm^3
• Polarizability: 16.279518 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%