2-(pyrazin-2-yloxy)benzonitrile

• ChemBase ID: 265852
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: N#Cc1c(Oc2nccnc2)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1cnccn1
• InChI: InChI=1S/C11H7N3O/c12-7-9-3-1-2-4-10(9)15-11-8-13-5-6-14-11/h1-6,8H
• InChIKey: MRYVPQGVRXTCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yloxy)benzonitrile
• IUPAC Traditional name: 2-(pyrazin-2-yloxy)benzonitrile
• Synonyms: 2-(pyrazin-2-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD14705865
• PubChem SID: 164321762
• PubChem CID: 47002532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4887402
• LogD (pH = 7.4): 1.4887419
• Log P: 1.4887419
• Molar Refractivity: 54.0201 cm^3
• Polarizability: 20.69905 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%