2-cyclopropyl-2-hydroxypropanenitrile

• ChemBase ID: 241984
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1(CC1)C(C#N)(O)C
• Canonical SMILES: N#CC(C1CC1)(O)C
• InChI: InChI=1S/C6H9NO/c1-6(8,4-7)5-2-3-5/h5,8H,2-3H2,1H3
• InChIKey: QZSDRCNPRWAUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-hydroxypropanenitrile
• IUPAC Traditional name: 2-cyclopropyl-2-hydroxypropanenitrile
• Synonyms: 2-cyclopropyl-2-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD12169337
• PubChem SID: 164297894
• PubChem CID: 43436603

CALCULATED PROPERTIES

• Acid pKa: 12.235703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44265446
• LogD (pH = 7.4): 0.44264823
• Log P: 0.44265455
• Molar Refractivity: 29.7258 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.097

Product Information

• Purity: 95%