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

• ChemBase ID: 121509
• Molecular Formular: C10H9ClN4O4
• Molecular Mass: 284.65586
• Monoisotopic Mass: 284.03123247
• SMILES: c1(c2c(c(cc1N1CCOCC1)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(N2CCOCC2)c(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9ClN4O4/c11-6-5-7(14-1-3-18-4-2-14)10(15(16)17)9-8(6)12-19-13-9/h5H,1-4H2
• InChIKey: KCDVLESKXQDBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215862
• PubChem CID: 2772106

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7568408
• LogD (pH = 7.4): 1.7568408
• Log P: 1.7568408
• Molar Refractivity: 67.7674 cm^3
• Polarizability: 25.410887 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true