2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole

C9H13ClN2O2 — CID 81330388

IUPAC2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
SMILESCC1CCC(c2nnc(CCCl)o2)O1
InChIInChI=1S/C9H13ClN2O2/c1-6-2-3-7(13-6)9-12-11-8(14-9)4-5-10/h6-7H,2-5H2,1H3
InChIKeyMOFUJSKHDQLESW-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.09
Rot. Bonds3

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

2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole (PubChem CID 81330388) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
PubChem CID81330388
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
SMILESCC1CCC(c2nnc(CCCl)o2)O1
InChIInChI=1S/C9H13ClN2O2/c1-6-2-3-7(13-6)9-12-11-8(14-9)4-5-10/h6-7H,2-5H2,1H3
InChIKeyMOFUJSKHDQLESW-UHFFFAOYSA-N
XLogP2.09
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole (CID 81330388) is 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole is CC1CCC(c2nnc(CCCl)o2)O1.
What is the InChIKey of 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole?
The InChIKey is MOFUJSKHDQLESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6-2-3-7(13-6)9-12-11-8(14-9)4-5-10/h6-7H,2-5H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole has a molecular weight of 216.67 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 81330388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).