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

• ChemBase ID: 309433
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1oc(cc1C)CC#N
• Canonical SMILES: Cc1cc(on1)CC#N
• InChI: InChI=1S/C6H6N2O/c1-5-4-6(2-3-7)9-8-5/h4H,2H2,1H3
• InChIKey: PLWQNSRWYPPKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288318-31-0
• MDL Number: MFCD17078885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08484648
• LogD (pH = 7.4): 0.084167704
• Log P: 0.08485966
• Molar Refractivity: 32.2559 cm^3
• Polarizability: 11.641193 Å^3
• Polar Surface Area: 49.82 Å^2