1-isocyanatoethyl 2-methylprop-2-enoate

• ChemBase ID: 128296
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CC(OC(=O)C(=C)C)N=C=O
• Canonical SMILES: CC(N=C=O)OC(=O)C(=C)C
• InChI: InChI=1S/C7H9NO3/c1-5(2)7(10)11-6(3)8-4-9/h6H,1H2,2-3H3
• InChIKey: SCCOFHZVHFIXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatoethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 1-isocyanatoethyl 2-methylprop-2-enoate
• Synonyms: Methacryloyloxyethyl isocyanate

Database IDs

• CAS Number: 30674-80-7
• PubChem SID: 162222604
• PubChem CID: 19763962
• Chemspider ID: 10607004
• Wikipedia Title: Methacryloyloxyethyl_isocyanate

CALCULATED PROPERTIES

• Acid pKa: 19.711548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4332145
• LogD (pH = 7.4): 1.4332145
• Log P: 1.4332145
• Molar Refractivity: 37.4386 cm^3
• Polarizability: 14.716203 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true