5-methyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 244012
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: c1(ncoc1C)C#N
• Canonical SMILES: Cc1ocnc1C#N
• InChI: InChI=1S/C5H4N2O/c1-4-5(2-6)7-3-8-4/h3H,1H3
• InChIKey: YLZGEAQDTXBPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-methyl-1,3-oxazole-4-carbonitrile
• Synonyms: 5-methyl-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD16989277
• PubChem SID: 164299922
• PubChem CID: 67291675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35664505
• LogD (pH = 7.4): 0.35664505
• Log P: 0.35664505
• Molar Refractivity: 27.2667 cm^3
• Polarizability: 9.968906 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%