7-chloro-4-nitro-N-(pyridin-2-yl)-2,1,3-benzoxadiazol-5-amine

• ChemBase ID: 121505
• Molecular Formular: C11H6ClN5O3
• Molecular Mass: 291.65004
• Monoisotopic Mass: 291.01591676
• SMILES: c12c(c(cc(c1non2)Cl)Nc1ncccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Nc2ccccn2)cc(c2c1non2)Cl
• InChI: InChI=1S/C11H6ClN5O3/c12-6-5-7(14-8-3-1-2-4-13-8)11(17(18)19)10-9(6)15-20-16-10/h1-5H,(H,13,14)
• InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-nitro-N-(pyridin-2-yl)-2,1,3-benzoxadiazol-5-amine
• IUPAC Traditional name: 7-chloro-4-nitro-N-(pyridin-2-yl)-2,1,3-benzoxadiazol-5-amine
• Synonyms: 7-chloro-4-nitro-N-(pyridin-2-yl)benzo[c][1,2,5]oxadiazol-5-amine

Database IDs

• PubChem SID: 162215858
• PubChem CID: 2772102

CALCULATED PROPERTIES

• Acid pKa: 11.911908
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.78743
• LogD (pH = 7.4): 3.9808168
• Log P: 3.9840083
• Molar Refractivity: 70.9071 cm^3
• Polarizability: 26.703733 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true