2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole

C11H12ClN3O — CID 62830773

IUPAC2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCl)o2)c(C)n1
InChIInChI=1S/C11H12ClN3O/c1-7-3-4-9(8(2)13-7)11-15-14-10(16-11)5-6-12/h3-4H,5-6H2,1-2H3
InChIKeyCBUXOBXCZJPJJD-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.53
Rot. Bonds3

About 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole (PubChem CID 62830773) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole
PubChem CID62830773
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCl)o2)c(C)n1
InChIInChI=1S/C11H12ClN3O/c1-7-3-4-9(8(2)13-7)11-15-14-10(16-11)5-6-12/h3-4H,5-6H2,1-2H3
InChIKeyCBUXOBXCZJPJJD-UHFFFAOYSA-N
XLogP2.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.53
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-(2-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 43513256
2-(2-chloroethyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 43513255
2-(2-chloroethyl)-5-(3-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 130516109
2-(5-bromo-2-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 65307879
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39356118
2-(2-chloroethyl)-5-(3-chloro-4-pyridinyl)-1,3,4-oxadiazole
CID 66463788
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole (CID 62830773) is 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CCCl)o2)c(C)n1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is CBUXOBXCZJPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7-3-4-9(8(2)13-7)11-15-14-10(16-11)5-6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 237.69 g/mol, XLogP of 2.53, 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-(2,6-dimethyl-3-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62830773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).