5,7-dichloro-4-nitro-2,1,3-benzoxadiazole

• ChemBase ID: 121942
• Molecular Formular: C6HCl2N3O3
• Molecular Mass: 233.99644
• Monoisotopic Mass: 232.93949627
• SMILES: c12c(c(cc(c1non2)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cc(c2c1non2)Cl
• InChI: InChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
• InChIKey: SCVFVTLATGCDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
• Synonyms: 5,7-dichloro-4-nitrobenzo[c][1,2,5]oxadiazole

Database IDs

• PubChem SID: 162216295
• PubChem CID: 578881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.471342
• LogD (pH = 7.4): 2.471342
• Log P: 2.471342
• Molar Refractivity: 49.0691 cm^3
• Polarizability: 18.943886 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true