2-chloro-4-[3-(4-nitrophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 86756
• Molecular Formular: C14H9ClN4O4
• Molecular Mass: 332.69866
• Monoisotopic Mass: 332.03123247
• SMILES: n1c(c2ccnc(c2)Cl)onc1COc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1nccc(c1)c1onc(n1)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9ClN4O4/c15-12-7-9(5-6-16-12)14-17-13(18-23-14)8-22-11-3-1-10(2-4-11)19(20)21/h1-7H,8H2
• InChIKey: GACKZHRDOQNIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[3-(4-nitrophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-chloro-4-[3-(4-nitrophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 5-(2-Chloropyridin-4-yl)-3-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00833095
• PubChem SID: 162073872
• PubChem CID: 2800132

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4248323
• LogD (pH = 7.4): 3.4248323
• Log P: 3.4248323
• Molar Refractivity: 93.3961 cm^3
• Polarizability: 30.855095 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant