2-cyanocyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 239325
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C1(=C(C#N)CCC1)C(=O)O
• Canonical SMILES: N#CC1=C(CCC1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c8-4-5-2-1-3-6(5)7(9)10/h1-3H2,(H,9,10)
• InChIKey: JGUITCOQVYLRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanocyclopent-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-cyanocyclopent-1-ene-1-carboxylic acid
• Synonyms: 2-cyanocyclopent-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD19229095
• PubChem SID: 164295235
• PubChem CID: 24976497

CALCULATED PROPERTIES

• Acid pKa: 1.6850929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3925385
• LogD (pH = 7.4): -2.5709991
• Log P: 0.95564497
• Molar Refractivity: 35.0993 cm^3
• Polarizability: 13.062864 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%