diethylpropanedinitrile

• ChemBase ID: 81359
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: N#CC(C#N)(CC)CC
• Canonical SMILES: CCC(C#N)(C#N)CC
• InChI: InChI=1S/C7H10N2/c1-3-7(4-2,5-8)6-9/h3-4H2,1-2H3
• InChIKey: AIEHSKCCVPIDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylpropanedinitrile
• IUPAC Traditional name: diethylpropanedinitrile
• Synonyms: 2,2-diethylmalononitrile

Database IDs

• MDL Number: MFCD01570048
• PubChem SID: 162068478
• PubChem CID: 2777231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7729183
• LogD (pH = 7.4): 1.7729183
• Log P: 1.7729183
• Molar Refractivity: 35.2239 cm^3
• Polarizability: 13.307462 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true