1-cyano-3-methylcyclobutane-1-carboxylic acid

• ChemBase ID: 237638
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C1(C(=O)O)(C#N)CC(C1)C
• Canonical SMILES: CC1CC(C1)(C#N)C(=O)O
• InChI: InChI=1S/C7H9NO2/c1-5-2-7(3-5,4-8)6(9)10/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: HTWFQSVKVYTKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-3-methylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-cyano-3-methylcyclobutane-1-carboxylic acid
• Synonyms: 1-cyano-3-methylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19683133
• PubChem SID: 164293548
• PubChem CID: 64231497

CALCULATED PROPERTIES

• Acid pKa: 2.7736664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5699898
• LogD (pH = 7.4): -2.4023569
• Log P: 1.0936941
• Molar Refractivity: 34.39 cm^3
• Polarizability: 13.3136015 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%