2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole

C13H15ClN2O2 — CID 82045111

IUPAC2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(C(C)Cl)o2)cc1C
InChIInChI=1S/C13H15ClN2O2/c1-8-4-5-11(6-9(8)2)17-7-12-15-16-13(18-12)10(3)14/h4-6,10H,7H2,1-3H3
InChIKeyJSQWSVNMRVUQFG-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.57
Rot. Bonds4

About 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole

2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 82045111) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID82045111
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(C(C)Cl)o2)cc1C
InChIInChI=1S/C13H15ClN2O2/c1-8-4-5-11(6-9(8)2)17-7-12-15-16-13(18-12)10(3)14/h4-6,10H,7H2,1-3H3
InChIKeyJSQWSVNMRVUQFG-UHFFFAOYSA-N
XLogP3.57
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.57
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

2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
2-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 2981681
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
N-[1-[5-[(3-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62229836
1-[5-[(3-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62229658
2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole
CID 136530291
2-[(3,4-dichlorophenoxy)methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 110655671
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 99944204
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922243
2-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 60627683
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole (CID 82045111) is 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole is Cc1ccc(OCc2nnc(C(C)Cl)o2)cc1C.
What is the InChIKey of 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is JSQWSVNMRVUQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8-4-5-11(6-9(8)2)17-7-12-15-16-13(18-12)10(3)14/h4-6,10H,7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 266.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 82045111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).