5-chloro-4-nitro-2,1,3-benzoxadiazole

• ChemBase ID: 82809
• Molecular Formular: C6H2ClN3O3
• Molecular Mass: 199.55138
• Monoisotopic Mass: 198.97846862
• SMILES: [N+](=O)(c1c(ccc2nonc12)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc2c1non2
• InChI: InChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
• InChIKey: JJXNKZYCHQVCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174259
• PubChem SID: 162069928
• PubChem CID: 533911

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8672974
• LogD (pH = 7.4): 1.8672974
• Log P: 1.8672974
• Molar Refractivity: 44.2643 cm^3
• Polarizability: 16.928623 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true