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

• ChemBase ID: 309220
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1c(C#N)coc1C
• Canonical SMILES: Cc1nc(co1)C#N
• InChI: InChI=1S/C5H4N2O/c1-4-7-5(2-6)3-8-4/h3H,1H3
• InChIKey: NVFTYSPOXDAKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-methyl-1,3-oxazole-4-carbonitrile
• Synonyms: 2-methyl-1,3-oxazole-4-carbonitrile

Database IDs

• CAS Number: 89282-09-7
• MDL Number: MFCD11040623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28014845
• LogD (pH = 7.4): 0.28014845
• Log P: 0.28014845
• Molar Refractivity: 26.5577 cm^3
• Polarizability: 9.967902 Å^3
• Polar Surface Area: 49.82 Å^2