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

• ChemBase ID: 164475
• Molecular Formular: C6H2ClN3O2Se
• Molecular Mass: 262.51198
• Monoisotopic Mass: 262.900075
• SMILES: c1(c2c(ccc1Cl)n[se]n2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc2c1n[se]n2
• InChI: InChI=1S/C6H2ClN3O2Se/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
• InChIKey: TZPWJERFLDFTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitro-2,1,3-benzoselenadiazole
• IUPAC Traditional name: 5-chloro-4-nitro-2,1,3-benzoselenadiazole
• Synonyms: 5-Chloro-4-nitro-2,1,3-benzoselenadiazole; 5-Chloro-4-nitrobenzo-2,1,3-selenadiazole; 5-Chloro-4-nitro-2,1,3-benzoselenadiazole

Database IDs

• CAS Number: 20718-46-1
• PubChem SID: 162258610
• PubChem CID: 4366221

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3573
• LogD (pH = 7.4): 2.3573
• Log P: 2.3573
• Molar Refractivity: 56.029 cm^3
• Polarizability: 16.049723 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMOS; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 232-233°C

REFERENCES

• Turesky, R., et al.: J. Agric. Food Chem., 53, 3248 (2005)