2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile

• ChemBase ID: 294205
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: CC(C)(c1nc2ccccc2o1)C#N
• Canonical SMILES: N#CC(c1nc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C11H10N2O/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,1-2H3
• InChIKey: VNMKWZBURQHRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile
• Synonyms: 2-(Benzo[d]oxazol-2-yl)-2-methylpropanenitrile

Database IDs

• CAS Number: 157763-81-0
• PubChem SID: 180679736
• PubChem CID: 34177945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4921079
• LogD (pH = 7.4): 2.492108
• Log P: 2.492108
• Molar Refractivity: 51.5627 cm^3
• Polarizability: 21.035486 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%