3-hydroxy-3-methylcyclobutane-1-carbonitrile

• ChemBase ID: 291346
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC1CC(C)(O)C1
• Canonical SMILES: N#CC1CC(C1)(C)O
• InChI: InChI=1S/C6H9NO/c1-6(8)2-5(3-6)4-7/h5,8H,2-3H2,1H3
• InChIKey: LBPNLHIIJCTWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methylcyclobutane-1-carbonitrile
• IUPAC Traditional name: 3-hydroxy-3-methylcyclobutane-1-carbonitrile
• Synonyms: 3-Hydroxy-3-methylcyclobutanecarbonitrile

Database IDs

• CAS Number: 4844-51-3
• MDL Number: MFCD13659428
• PubChem SID: 180676877
• PubChem CID: 12031310

CALCULATED PROPERTIES

• Acid pKa: 15.195872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04717382
• LogD (pH = 7.4): -0.047173824
• Log P: -0.04717382
• Molar Refractivity: 29.9309 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%