1,3-oxazole-5-carbonitrile

• ChemBase ID: 811998
• Molecular Formular: C4H2N2O
• Molecular Mass: 94.07148
• Monoisotopic Mass: 94.01671269
• SMILES: o1cncc1C#N
• Canonical SMILES: c1ncoc1C#N
• InChI: InChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
• InChIKey: BSNIXNVMYNRRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-5-carbonitrile
• IUPAC Traditional name: 1,3-oxazole-5-carbonitrile
• Synonyms: OXAZOLE-5-CARBONITRILE

Database IDs

• CAS Number: 68776-61-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30876553
• LogD (pH = 7.4): -0.3087655
• Log P: -0.3087655
• Molar Refractivity: 22.3665 cm^3
• Polarizability: 8.222593 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%