7-cyanobicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 248576
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C1(C2C(C(C1)CC2)C#N)C(=O)O
• Canonical SMILES: N#CC1C2CCC1C(C2)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-4-8-5-1-2-6(8)7(3-5)9(11)12/h5-8H,1-3H2,(H,11,12)
• InChIKey: HHOGNAOTSOEFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyanobicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 7-cyanobicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 7-cyanobicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• PubChem SID: 164304486
• PubChem CID: 71758530

CALCULATED PROPERTIES

• Acid pKa: 2.638385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9410934
• LogD (pH = 7.4): -2.668152
• Log P: 0.8365935
• Molar Refractivity: 41.7591 cm^3
• Polarizability: 16.254005 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Product Information

• Purity: null%