cyclopropanecarbonyl isocyanate

• ChemBase ID: 242708
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C(=O)(C1CC1)N=C=O
• Canonical SMILES: O=C=NC(=O)C1CC1
• InChI: InChI=1S/C5H5NO2/c7-3-6-5(8)4-1-2-4/h4H,1-2H2
• InChIKey: FVBRMNFEXWSLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropanecarbonyl isocyanate
• IUPAC Traditional name: cyclopropanecarbonyl isocyanate
• Synonyms: cyclopropanecarbonyl isocyanate

Database IDs

• MDL Number: MFCD16300681
• PubChem SID: 164298618
• PubChem CID: 15011854

CALCULATED PROPERTIES

• Acid pKa: 19.497265
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05000561
• LogD (pH = 7.4): 0.05000561
• Log P: 0.05000561
• Molar Refractivity: 25.2066 cm^3
• Polarizability: 9.876489 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.714

Product Information

• Purity: 95%