1-(ethoxycarbonyl)-1-isocyanocyclopropane

• ChemBase ID: 811323
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C1(CC1)(C(=O)OCC)[N+]#[C-]
• Canonical SMILES: CCOC(=O)C1([N+]#[C-])CC1
• InChI: InChI=1S/C7H9NO2/c1-3-10-6(9)7(8-2)4-5-7/h3-5H2,1H3
• InChIKey: AGOFNLJNXSXUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)-1-isocyanocyclopropane
• IUPAC Traditional name: 1-(ethoxycarbonyl)-1-isocyanocyclopropane
• Synonyms: ETHYL-(1-ISOCYANOCYCLOPROPYL)-CARBOXYLATE

Database IDs

• CAS Number: 32755-45-6

CALCULATED PROPERTIES

• Acid pKa: 16.051434
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.284012
• LogD (pH = 7.4): -1.284012
• Log P: -1.284012
• Molar Refractivity: 44.3649 cm^3
• Polarizability: 14.012744 Å^3
• Polar Surface Area: 30.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%