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

• ChemBase ID: 82781
• Molecular Formular: C6H2ClN3O2S
• Molecular Mass: 215.61698
• Monoisotopic Mass: 214.955625
• SMILES: [N+](=O)(c1c(ccc2nsnc12)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc2c1nsn2
• InChI: InChI=1S/C6H2ClN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
• InChIKey: MSDMEVQEACHYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2274-89-7
• MDL Number: MFCD00084970
• PubChem SID: 162069900
• PubChem CID: 305449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6609037
• LogD (pH = 7.4): 2.6609037
• Log P: 2.6609037
• Molar Refractivity: 48.6699 cm^3
• Polarizability: 18.724676 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true