3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole

C6H9ClN2O2 — CID 107940717

IUPAC3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(Cl)no1
InChIInChI=1S/C6H9ClN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3
InChIKeyIJIWYJSVQRAERH-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.65
Rot. Bonds4

About 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole

3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole (PubChem CID 107940717) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole
PubChem CID107940717
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(Cl)no1
InChIInChI=1S/C6H9ClN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3
InChIKeyIJIWYJSVQRAERH-UHFFFAOYSA-N
XLogP1.65
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Chloromethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
5-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-3-amine
CID 103211788
3-Chloro-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103211796
3-Iodo-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103211800
5-(Methoxymethyl)-1,2,4-oxadiazol-3-amine
CID 51000339
(3-Methyl-1,2,4-oxadiazol-5-yl)methyl acetate
CID 53995720
5-(Methoxymethyl)-3-methyl-1,2,4-oxadiazole
CID 54080369
3-Ethyl-5-(methoxymethyl)-1,2,4-oxadiazole
CID 58806191
5-(Ethoxymethyl)-3-propyl-1,2,4-oxadiazole
CID 68038653
5-(Propan-2-yloxymethyl)-1,2,4-oxadiazole
CID 89147824
5-(Ethoxymethyl)-3-methyl-1,2,4-oxadiazole
CID 89983871
5-(Ethoxymethyl)-1,2,4-oxadiazole
CID 90687957

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole (CID 107940717) is 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole is CCCOCc1nc(Cl)no1.
What is the InChIKey of 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole?
The InChIKey is IJIWYJSVQRAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3.
What are the key properties of 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole?
3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole has a molecular weight of 176.60 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(propoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107940717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).