2-cyano-2-methylacetic acid

• ChemBase ID: 272318
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: C(=O)(C(C#N)C)O
• Canonical SMILES: CC(C(=O)O)C#N
• InChI: InChI=1S/C4H5NO2/c1-3(2-5)4(6)7/h3H,1H3,(H,6,7)
• InChIKey: JDEFPFLTCXIVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-methylacetic acid
• IUPAC Traditional name: 2-cyano-2-methylacetic acid
• Synonyms: 2-cyano-2-methylacetic acid

Database IDs

• MDL Number: MFCD14544816
• PubChem SID: 164328228
• PubChem CID: 352855

CALCULATED PROPERTIES

• Acid pKa: 2.3943322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6972942
• LogD (pH = 7.4): -3.2453845
• Log P: 0.2698179
• Molar Refractivity: 22.5416 cm^3
• Polarizability: 8.571472 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.519

Product Information

• Purity: 95%