4-(2,1,3-benzoxadiazol-5-ylmethoxy)benzonitrile

• ChemBase ID: 101626
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: c12c(non1)ccc(c2)COc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCc1ccc2c(c1)non2
• InChI: InChI=1S/C14H9N3O2/c15-8-10-1-4-12(5-2-10)18-9-11-3-6-13-14(7-11)17-19-16-13/h1-7H,9H2
• InChIKey: JKBOZGOAPGJOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-5-ylmethoxy)benzonitrile
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-5-ylmethoxy)benzonitrile
• Synonyms: 4-(2,1,3-benzoxadiazol-5-ylmethoxy)benzonitrile

Database IDs

• CAS Number: 845266-25-3
• MDL Number: MFCD00209256
• PubChem SID: 162087598
• PubChem CID: 2821796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7461665
• LogD (pH = 7.4): 2.7461665
• Log P: 2.7461665
• Molar Refractivity: 68.9322 cm^3
• Polarizability: 26.904373 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%