5-bromo-4-nitro-2,1,3-benzothiadiazole

• ChemBase ID: 180323
• Molecular Formular: C6H2BrN3O2S
• Molecular Mass: 260.06798
• Monoisotopic Mass: 258.90510932
• SMILES: n1snc2c1ccc(c2[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccc2c1nsn2
• InChI: InChI=1S/C6H2BrN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
• InChIKey: BPYYEVZFVMMYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-nitro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-bromo-4-nitro-2,1,3-benzothiadiazole
• Synonyms: 2,1,3-Benzothiadiazole, 5-bromo-4-nitro-

Database IDs

• CAS Number: 72023-79-1
• PubChem SID: 164236233
• PubChem CID: 1211306

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8256116
• LogD (pH = 7.4): 2.8256116
• Log P: 2.8256116
• Molar Refractivity: 51.4879 cm^3
• Polarizability: 19.753672 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true