3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole

C6H9ClN2O2 — CID 102660889

IUPAC3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(C(C)Cl)no1
InChIInChI=1S/C6H9ClN2O2/c1-4(7)6-8-5(3-10-2)11-9-6/h4H,3H2,1-2H3
InChIKeyRFZJRBFKFLSKSY-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.52
Rot. Bonds3

About 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 102660889) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID102660889
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(C(C)Cl)no1
InChIInChI=1S/C6H9ClN2O2/c1-4(7)6-8-5(3-10-2)11-9-6/h4H,3H2,1-2H3
InChIKeyRFZJRBFKFLSKSY-UHFFFAOYSA-N
XLogP1.52
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 21616662
5-(Chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 25219243
Ethyl 3-chloromethyl-[1,2,4]oxadiazole-5-carboxylate
CID 27282007
5-(Chloromethyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 29893201
5-(1,1-Dimethoxyethyl)-3-methyl-1,2,4-oxadiazole
CID 68370519
3-(Chloromethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
5-(Chloromethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 79202693
3-(Chloromethyl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 103020794
3-(Chloromethyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 132351124
3-(Chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208652
3-(1-Chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208655
3-(1-Chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208658

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole (CID 102660889) is 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole is COCc1nc(C(C)Cl)no1.
What is the InChIKey of 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is RFZJRBFKFLSKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-4(7)6-8-5(3-10-2)11-9-6/h4H,3H2,1-2H3.
What are the key properties of 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 176.60 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 102660889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).