4-bromo-5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82969
• Molecular Formular: C7H5BrN2O3
• Molecular Mass: 245.0302
• Monoisotopic Mass: 243.94835403
• SMILES: [n+]1(c2c(no1)c(c(cc2)OC)Br)[O-]
• Canonical SMILES: COc1ccc2c(c1Br)no[n+]2[O-]
• InChI: InChI=1S/C7H5BrN2O3/c1-12-5-3-2-4-7(6(5)8)9-13-10(4)11/h2-3H,1H3
• InChIKey: FYLHPRHSQDINCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 4-bromo-5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 4-bromo-5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD01312761
• PubChem SID: 162070088
• PubChem CID: 2779385

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6205
• LogD (pH = 7.4): 1.6205
• Log P: 1.6205
• Molar Refractivity: 69.5212 cm^3
• Polarizability: 19.011263 Å^3
• Polar Surface Area: 60.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true