but-2-ynedinitrile

• ChemBase ID: 126995
• Molecular Formular: C4N2
• Molecular Mass: 76.0562
• Monoisotopic Mass: 76.00614801
• SMILES: N#CC#CC#N
• Canonical SMILES: N#CC#CC#N
• InChI: InChI=1S/C4N2/c5-3-1-2-4-6
• InChIKey: ZEHZNAXXOOYTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-ynedinitrile
• IUPAC Traditional name: dicyanoacetylene
• Synonyms: Dicyanoacetylene

Database IDs

• CAS Number: 1071-98-3
• PubChem SID: 162221318
• PubChem CID: 14068
• Chemspider ID: 13449
• Wikipedia Title: Dicyanoacetylene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6593235
• LogD (pH = 7.4): 0.6593235
• Log P: 0.6593235
• Molar Refractivity: 20.9606 cm^3
• Polarizability: 6.726741 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20.5 °C
• Boiling Point: 76.5 °C
• Density: 0.907 g/cm^3
• Std enthalpy of formation: +500.4 kJ/mol