7-chloro-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazole

• ChemBase ID: 121507
• Molecular Formular: C11H12ClN5O3
• Molecular Mass: 297.69768
• Monoisotopic Mass: 297.06286695
• SMILES: c1(c2c(c(cc1N1CCN(CC1)C)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)c1cc(Cl)c2c(c1[N+](=O)[O-])non2
• InChI: InChI=1S/C11H12ClN5O3/c1-15-2-4-16(5-3-15)8-6-7(12)9-10(14-20-13-9)11(8)17(18)19/h6H,2-5H2,1H3
• InChIKey: ZKZKJDSDZSVARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 7-chloro-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazole
• Synonyms: 7-chloro-5-(4-methylpiperazin-1-yl)-4-nitrobenzo[c][1,2,5]oxadiazole

Database IDs

• PubChem SID: 162215860
• PubChem CID: 2772104

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.21672346
• LogD (pH = 7.4): 1.6459632
• Log P: 1.8224608
• Molar Refractivity: 74.743 cm^3
• Polarizability: 28.00504 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true