2-cyano-2-ethylbutanamide

• ChemBase ID: 83454
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CC(C(=O)N)(CC)CC
• Canonical SMILES: CCC(C(=O)N)(C#N)CC
• InChI: InChI=1S/C7H12N2O/c1-3-7(4-2,5-8)6(9)10/h3-4H2,1-2H3,(H2,9,10)
• InChIKey: BYVLOVMMSJVLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-ethylbutanamide
• IUPAC Traditional name: 2-cyano-2-ethylbutanamide
• Synonyms: 2-cyano-2-ethylbutanamide

Database IDs

• MDL Number: MFCD00100809
• PubChem SID: 162070572
• PubChem CID: 29227

CALCULATED PROPERTIES

• Acid pKa: 10.477896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.908031
• LogD (pH = 7.4): 0.9083505
• Log P: 0.9080269
• Molar Refractivity: 38.0668 cm^3
• Polarizability: 14.688971 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true