2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole

C12H13ClN2O3 — CID 39367364

IUPAC2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCOc1ccccc1OCc1nnc(CCl)o1
InChIInChI=1S/C12H13ClN2O3/c1-2-16-9-5-3-4-6-10(9)17-8-12-15-14-11(7-13)18-12/h3-6H,2,7-8H2,1H3
InChIKeyBTVSGFHYWLYOEL-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.79
Rot. Bonds6

About 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole

2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39367364) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39367364
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCOc1ccccc1OCc1nnc(CCl)o1
InChIInChI=1S/C12H13ClN2O3/c1-2-16-9-5-3-4-6-10(9)17-8-12-15-14-11(7-13)18-12/h3-6H,2,7-8H2,1H3
InChIKeyBTVSGFHYWLYOEL-UHFFFAOYSA-N
XLogP2.79
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole (CID 39367364) is 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole is CCOc1ccccc1OCc1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is BTVSGFHYWLYOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-16-9-5-3-4-6-10(9)17-8-12-15-14-11(7-13)18-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 268.70 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39367364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).