1-oxo-2,1$l^{5},3-benzoxadiazole-5-carbaldehyde

• ChemBase ID: 25195
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [n+]1(c2c(no1)cc(cc2)C=O)[O-]
• Canonical SMILES: O=Cc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C7H4N2O3/c10-4-5-1-2-7-6(3-5)8-12-9(7)11/h1-4H
• InChIKey: XOGHVCWQRORUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,1$l^{5},3-benzoxadiazole-5-carbaldehyde
• IUPAC Traditional name: 1-oxo-2,1$l^{5},3-benzoxadiazole-5-carbaldehyde
• Synonyms: 2,1,3-Benzoxadiazole-5-carbaldehyde 1-oxide

Database IDs

• MDL Number: MFCD00955927
• PubChem SID: 160988502
• PubChem CID: 339945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7569
• LogD (pH = 7.4): 0.7569
• Log P: 0.7569
• Molar Refractivity: 62.0192 cm^3
• Polarizability: 15.404981 Å^3
• Polar Surface Area: 68.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false