4-nitro-2,1,3-benzoxadiazole

• ChemBase ID: 37042
• Molecular Formular: C6H3N3O3
• Molecular Mass: 165.10632
• Monoisotopic Mass: 165.01744097
• SMILES: c1ccc2c(c1[N+](=O)[O-])non2
• Canonical SMILES: [O-][N+](=O)c1cccc2c1non2
• InChI: InChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
• InChIKey: ZCVAGTPWBAZXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-nitro-2,1,3-benzoxadiazole
• Synonyms: 4-Nitro-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 16322-19-3
• MDL Number: MFCD00460656
• PubChem SID: 161000349
• PubChem CID: 27814

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2632527
• LogD (pH = 7.4): 1.2632527
• Log P: 1.2632527
• Molar Refractivity: 39.4595 cm^3
• Polarizability: 14.9324665 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false