ethyl 1-isocyanatocyclopropane-1-carboxylate

• ChemBase ID: 245004
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C1(C(=O)OCC)(CC1)N=C=O
• Canonical SMILES: CCOC(=O)C1(CC1)N=C=O
• InChI: InChI=1S/C7H9NO3/c1-2-11-6(10)7(3-4-7)8-5-9/h2-4H2,1H3
• InChIKey: HGKJXRXWSXDXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-isocyanatocyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-isocyanatocyclopropane-1-carboxylate
• Synonyms: ethyl 1-isocyanatocyclopropane-1-carboxylate

Database IDs

• MDL Number: MFCD22741289
• PubChem SID: 164300914
• PubChem CID: 53875937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63177747
• LogD (pH = 7.4): 0.63177747
• Log P: 0.63177747
• Molar Refractivity: 36.1915 cm^3
• Polarizability: 14.265571 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%