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

• ChemBase ID: 121506
• Molecular Formular: C10H9ClN4O3
• Molecular Mass: 268.65646
• Monoisotopic Mass: 268.03631785
• SMILES: c1(c2c(c(cc1N1CCCC1)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(cc(c2c1non2)Cl)N1CCCC1
• InChI: InChI=1S/C10H9ClN4O3/c11-6-5-7(14-3-1-2-4-14)10(15(16)17)9-8(6)12-18-13-9/h5H,1-4H2
• InChIKey: KHYBAGRZSWCICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215859
• PubChem CID: 2772103

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3811386
• LogD (pH = 7.4): 2.3811388
• Log P: 2.3811388
• Molar Refractivity: 66.2339 cm^3
• Polarizability: 24.654812 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true