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

• ChemBase ID: 121511
• Molecular Formular: C12H13ClN4O3
• Molecular Mass: 296.70962
• Monoisotopic Mass: 296.06761798
• SMILES: c1(c2c(c(cc1N1CCCCCC1)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(N2CCCCCC2)c(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C12H13ClN4O3/c13-8-7-9(16-5-3-1-2-4-6-16)12(17(18)19)11-10(8)14-20-15-11/h7H,1-6H2
• InChIKey: KCAQWGCPKOACRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215864
• PubChem CID: 2772108

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.270274
• LogD (pH = 7.4): 3.270276
• Log P: 3.270276
• Molar Refractivity: 75.4359 cm^3
• Polarizability: 28.300962 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true