3-(dimethyl-1,2-oxazol-4-yl)propanenitrile

• ChemBase ID: 91390
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: o1nc(C)c(c1C)CCC#N
• Canonical SMILES: N#CCCc1c(C)noc1C
• InChI: InChI=1S/C8H10N2O/c1-6-8(4-3-5-9)7(2)11-10-6/h3-4H2,1-2H3
• InChIKey: HWJIQXZPZGZUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)propanenitrile
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)propanenitrile
• Synonyms: 3,5-Dimethyl-4'-(2-cyanoethyl)-isoxazole

Database IDs

• MDL Number: MFCD03165070
• PubChem SID: 162078089
• PubChem CID: 3283211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80893505
• LogD (pH = 7.4): 0.80898786
• Log P: 0.8089885
• Molar Refractivity: 42.1291 cm^3
• Polarizability: 15.2242985 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant