1-cyanocyclohexane-1-carboxylic acid

• ChemBase ID: 263533
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C1(C(=O)O)(C#N)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C8H11NO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-5H2,(H,10,11)
• InChIKey: ISEJXQAAWBXLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-cyanocyclohexane-1-carboxylic acid
• Synonyms: 1-cyanocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD02317148
• PubChem SID: 164319443
• PubChem CID: 22640706

CALCULATED PROPERTIES

• Acid pKa: 2.9374108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8234541
• LogD (pH = 7.4): -1.7857538
• Log P: 1.6958122
• Molar Refractivity: 39.0434 cm^3
• Polarizability: 15.13773 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%