2-(3-ethyl-1,2-oxazol-5-yl)acetonitrile

• ChemBase ID: 309482
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1oc(cc1CC)CC#N
• Canonical SMILES: CCc1cc(on1)CC#N
• InChI: InChI=1S/C7H8N2O/c1-2-6-5-7(3-4-8)10-9-6/h5H,2-3H2,1H3
• InChIKey: HXMJXSKSYWWOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1,2-oxazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(3-ethyl-1,2-oxazol-5-yl)acetonitrile
• Synonyms: (3-ethyl-5-isoxazolyl)acetonitrile

Database IDs

• CAS Number: 1227465-75-9
• MDL Number: MFCD16556156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7853831
• LogD (pH = 7.4): 0.7846759
• Log P: 0.7853955
• Molar Refractivity: 36.8828 cm^3
• Polarizability: 13.467147 Å^3
• Polar Surface Area: 49.82 Å^2