3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole

C13H8ClN3O4S — CID 38930929

IUPAC3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1OCc1noc(-c2cccs2)n1
InChIInChI=1S/C13H8ClN3O4S/c14-8-3-4-10(9(6-8)17(18)19)20-7-12-15-13(21-16-12)11-2-1-5-22-11/h1-6H,7H2
InChIKeyFUQWVYAEJXNZFB-UHFFFAOYSA-N
MW337.74 g/mol
LogP3.94
Rot. Bonds5

About 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole

3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 38930929) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID38930929
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC Name3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1OCc1noc(-c2cccs2)n1
InChIInChI=1S/C13H8ClN3O4S/c14-8-3-4-10(9(6-8)17(18)19)20-7-12-15-13(21-16-12)11-2-1-5-22-11/h1-6H,7H2
InChIKeyFUQWVYAEJXNZFB-UHFFFAOYSA-N
XLogP3.94
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55449054
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzonitrile
CID 37324478
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 38548418
3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 48838162
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335484
3-[(4-nitropyrazol-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 52619765
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
CID 39534520
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole (CID 38930929) is 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Cl)ccc1OCc1noc(-c2cccs2)n1.
What is the InChIKey of 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is FUQWVYAEJXNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-8-3-4-10(9(6-8)17(18)19)20-7-12-15-13(21-16-12)11-2-1-5-22-11/h1-6H,7H2.
What are the key properties of 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 337.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 38930929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).