2-oxocyclopentane-1-carbonitrile

• ChemBase ID: 70733
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: C1(=O)C(CCC1)C#N
• Canonical SMILES: N#CC1CCCC1=O
• InChI: InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2
• InChIKey: IPMQSLPLJDKUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocyclopentane-1-carbonitrile
• IUPAC Traditional name: 2-oxocyclopentane-1-carbonitrile
• Synonyms: Cyclopentanone-2-carbonitrile; 2-Oxocyclopentane-1-carbonitrile

Database IDs

• CAS Number: 2941-29-9
• MDL Number: MFCD00154838; MFCD00065927
• PubChem SID: 162036446
• PubChem CID: 98930

CALCULATED PROPERTIES

• Acid pKa: 12.467171
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8362533
• LogD (pH = 7.4): 0.83624965
• Log P: 0.83625335
• Molar Refractivity: 28.9174 cm^3
• Polarizability: 10.987233 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.416

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%