3-cyano-3-diazenyl-3-methylpropanamide

• ChemBase ID: 288232
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: CC(N=N)(C#N)CC(=O)N
• Canonical SMILES: CC(C#N)(N=N)CC(=O)N
• InChI: InChI=1S/C5H8N4O/c1-5(3-6,9-8)2-4(7)10/h8H,2H2,1H3,(H2,7,10)
• InChIKey: YUMGOQQDPADOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-3-diazenyl-3-methylpropanamide
• IUPAC Traditional name: 3-cyano-3-diazenyl-3-methylpropanamide
• Synonyms: 3-Cyano-3-diazenylbutanamide

Database IDs

• CAS Number: 10288-28-5
• MDL Number: MFCD00142886
• PubChem SID: 180673763
• PubChem CID: 57416907

CALCULATED PROPERTIES

• Acid pKa: 11.624076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9395248
• LogD (pH = 7.4): -0.9395017
• Log P: -0.9395248
• Molar Refractivity: 33.09 cm^3
• Polarizability: 12.796162 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%