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

• ChemBase ID: 122357
• Molecular Formular: C6H2ClN3O3
• Molecular Mass: 199.55138
• Monoisotopic Mass: 198.97846862
• SMILES: c1(c(c2c(non2)cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1Cl)non2
• InChI: InChI=1S/C6H2ClN3O3/c7-5-4(10(11)12)2-1-3-6(5)9-13-8-3/h1-2H
• InChIKey: UFKISXXUBSZJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216710
• PubChem CID: 15564666

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: 16.946688 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true