methyl 2-cyano-2-methylacetate

• ChemBase ID: 248340
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(=O)(C(C#N)C)OC
• Canonical SMILES: CC(C(=O)OC)C#N
• InChI: InChI=1S/C5H7NO2/c1-4(3-6)5(7)8-2/h4H,1-2H3
• InChIKey: GWHHQWUYMDWMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-2-methylacetate
• IUPAC Traditional name: methyl 2-cyano-2-methylacetate
• Synonyms: methyl 2-cyano-2-methylacetate

Database IDs

• MDL Number: MFCD00036017
• PubChem SID: 164304250
• PubChem CID: 247818

CALCULATED PROPERTIES

• Acid pKa: 9.29371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41564292
• LogD (pH = 7.4): 0.41026464
• Log P: 0.41571194
• Molar Refractivity: 27.3107 cm^3
• Polarizability: 10.614262 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%