2-hydroxy-3,3-dimethylbutanenitrile

• ChemBase ID: 235298
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N#CC(C(C)(C)C)O
• Canonical SMILES: OC(C(C)(C)C)C#N
• InChI: InChI=1S/C6H11NO/c1-6(2,3)5(8)4-7/h5,8H,1-3H3
• InChIKey: SAOOLIIHRNLCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,3-dimethylbutanenitrile
• IUPAC Traditional name: 2-hydroxy-3,3-dimethylbutanenitrile
• Synonyms: 2-hydroxy-3,3-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD01108432
• PubChem SID: 164291208
• PubChem CID: 2747993

CALCULATED PROPERTIES

• Acid pKa: 12.115531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8516153
• LogD (pH = 7.4): 0.8516071
• Log P: 0.8516154
• Molar Refractivity: 31.2128 cm^3
• Polarizability: 12.247309 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%