2-isocyanato-1-methyl-1H-imidazole

• ChemBase ID: 800640
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: n1(c(ncc1)N=C=O)C
• Canonical SMILES: O=C=Nc1nccn1C
• InChI: InChI=1S/C5H5N3O/c1-8-3-2-6-5(8)7-4-9/h2-3H,1H3
• InChIKey: CMCJLURTYJCCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-isocyanato-1-methylimidazole
• Synonyms: 2-ISOCYANATO-1-METHYL-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Polarizability: 11.297085 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67119104
• LogD (pH = 7.4): 0.6722441
• Log P: 0.6722575
• Molar Refractivity: 32.4548 cm^3

PROPERTIES

Product Information

• Purity: 98%