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

• ChemBase ID: 90294
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: o1c(ncc1CC#N)C
• Canonical SMILES: Cc1ncc(o1)CC#N
• InChI: InChI=1S/C6H6N2O/c1-5-8-4-6(9-5)2-3-7/h4H,2H2,1H3
• InChIKey: PHYGYYHJSAGREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104743
• PubChem CID: 44119609

CALCULATED PROPERTIES

• Acid pKa: 10.504919
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.34610534
• LogD (pH = 7.4): -0.34644043
• Log P: -0.3460998
• Molar Refractivity: 31.3725 cm^3
• Polarizability: 11.640447 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant