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

C12H13ClN2O2 — CID 39356118

IUPAC2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(CCCl)o1
InChIInChI=1S/C12H13ClN2O2/c1-2-16-10-6-4-3-5-9(10)12-15-14-11(17-12)7-8-13/h3-6H,2,7-8H2,1H3
InChIKeyQSQKZEVNJLLHCV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.92
Rot. Bonds5

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

2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 39356118) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
PubChem CID39356118
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(CCCl)o1
InChIInChI=1S/C12H13ClN2O2/c1-2-16-10-6-4-3-5-9(10)12-15-14-11(17-12)7-8-13/h3-6H,2,7-8H2,1H3
InChIKeyQSQKZEVNJLLHCV-UHFFFAOYSA-N
XLogP2.92
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.92
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

[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159229
3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39362077
2-(4-chlorophenyl)-5-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 31759028
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-(5-bromo-2-ethoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852853
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39534012
2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 39380749
2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39367364
N-(3,5-dimethoxyphenyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 157018633
2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole
CID 62830773
N-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 92644483

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (CID 39356118) is 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is QSQKZEVNJLLHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-16-10-6-4-3-5-9(10)12-15-14-11(17-12)7-8-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 252.70 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 39356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).