2-cyano-N,N-dimethylethanimidamide

• ChemBase ID: 246879
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: C(=N)(CC#N)N(C)C
• Canonical SMILES: CN(C(=N)CC#N)C
• InChI: InChI=1S/C5H9N3/c1-8(2)5(7)3-4-6/h7H,3H2,1-2H3
• InChIKey: HEKNNKLQEFMKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N,N-dimethylethanimidamide
• IUPAC Traditional name: 2-cyano-N,N-dimethylethanimidamide
• Synonyms: 2-cyano-N,N-dimethylethanimidamide

Database IDs

• PubChem SID: 164302789
• PubChem CID: 71758097

CALCULATED PROPERTIES

• Acid pKa: 12.158641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8845503
• LogD (pH = 7.4): -2.774348
• Log P: -0.47069737
• Molar Refractivity: 42.4527 cm^3
• Polarizability: 11.654753 Å^3
• Polar Surface Area: 50.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -1.233

Product Information

• Purity: 95%