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

• ChemBase ID: 73921
• Molecular Formular: C11H11ClN4O3
• Molecular Mass: 282.68304
• Monoisotopic Mass: 282.05196791
• SMILES: N1(c2c(c3nonc3c(c2)Cl)[N+](=O)[O-])CCCCC1
• Canonical SMILES: Clc1cc(N2CCCCC2)c(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11ClN4O3/c12-7-6-8(15-4-2-1-3-5-15)11(16(17)18)10-9(7)13-19-14-10/h6H,1-5H2
• InChIKey: FTARNHBLAKDKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-nitro-5-(piperidin-1-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 7-chloro-4-nitro-5-(piperidin-1-yl)-2,1,3-benzoxadiazole
• Synonyms: 7-Chloro-4-nitro-5-piperidinobenzofurazan

Database IDs

• MDL Number: MFCD00576767
• PubChem SID: 162038840
• PubChem CID: 2735780

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8257067
• LogD (pH = 7.4): 2.8257074
• Log P: 2.8257074
• Molar Refractivity: 70.8349 cm^3
• Polarizability: 26.476574 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Irritant