2-methylpropyl 2-cyanoprop-2-enoate

• ChemBase ID: 127882
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N#CC(=C)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)C(=C)C#N)C
• InChI: InChI=1S/C8H11NO2/c1-6(2)5-11-8(10)7(3)4-9/h6H,3,5H2,1-2H3
• InChIKey: QRWOVIRDHQJFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-cyanoprop-2-enoate
• IUPAC Traditional name: isobutyl 2 cyanoacrylate
• Synonyms: Bucrylate; Isobutyl 2-cyanoacrylate; Isobutyl cyanoacrylate

Database IDs

• CAS Number: 1069-55-2
• PubChem SID: 162222199
• PubChem CID: 14046
• Chemspider ID: 13427
• Wikipedia Title: Isobutyl_cyanoacrylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9683365
• LogD (pH = 7.4): 1.9683365
• Log P: 1.9683365
• Molar Refractivity: 40.8583 cm^3
• Polarizability: 15.847053 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true