methyl 3-isocyanopropanoate

• ChemBase ID: 799645
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(=O)(CC[N+]#[C-])OC
• Canonical SMILES: [C-]#[N+]CCC(=O)OC
• InChI: InChI=1S/C5H7NO2/c1-6-4-3-5(7)8-2/h3-4H2,2H3
• InChIKey: AOLFHMGVBOXEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isocyanopropanoate
• IUPAC Traditional name: methyl 3-isocyanopropanoate
• Synonyms: methyl 3-isocyanopropanoate

Database IDs

• CAS Number: 665054-33-1

CALCULATED PROPERTIES

• Acid pKa: 16.21724
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.097519
• LogD (pH = 7.4): -2.097519
• Log P: -2.097519
• Molar Refractivity: 37.0647 cm^3
• Polarizability: 11.067871 Å^3
• Polar Surface Area: 30.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%