2,1,3-benzoxadiazol-5-ylmethanol

• ChemBase ID: 80563
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: o1nc2c(n1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)non2
• InChI: InChI=1S/C7H6N2O2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
• InChIKey: HSIHJRXNWRCVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-5-ylmethanol
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-ylmethanol
• Synonyms: 2,1,3-benzoxadiazol-5-ylmethanol

Database IDs

• CAS Number: 59660-56-9
• MDL Number: MFCD02682028
• PubChem SID: 162067683
• PubChem CID: 2776297

CALCULATED PROPERTIES

• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.733091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55591875
• LogD (pH = 7.4): 0.5559187
• Log P: 0.55591875
• Molar Refractivity: 38.9507 cm^3
• Polarizability: 15.430053 Å^3