ethyl 2-(4,5-dicyano-1H-imidazol-1-yl)acetate

• ChemBase ID: 51199
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(c(c(nc1)C#N)C#N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cnc(c1C#N)C#N
• InChI: InChI=1S/C9H8N4O2/c1-2-15-9(14)5-13-6-12-7(3-10)8(13)4-11/h6H,2,5H2,1H3
• InChIKey: VVLBEGQDFJLUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4,5-dicyano-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4,5-dicyanoimidazol-1-yl)acetate
• Synonyms: Ethyl 2-(4,5-dicyano-1H-imidazol-1-yl)acetate

Database IDs

• MDL Number: MFCD16090039
• PubChem SID: 162055962
• PubChem CID: 19261675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07718093
• LogD (pH = 7.4): 0.077181004
• Log P: 0.077181004
• Molar Refractivity: 50.4605 cm^3
• Polarizability: 19.048536 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%