3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole

C13H15ClN2O — CID 976759

IUPAC3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)8-11-15-12(16-17-11)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyVKXWYEHFHJJSJN-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.98
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole (PubChem CID 976759) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole
PubChem CID976759
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)8-11-15-12(16-17-11)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyVKXWYEHFHJJSJN-UHFFFAOYSA-N
XLogP3.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 731146
3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole
CID 5713687
Phenylmethyloxadiazole
CID 98806
1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 327070
3-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 667176
Sodium perchlorate hydrate
CID 270750
1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylpiperidine
CID 2803673
4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 5308463
(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl imidothiocarbamate
CID 432556
3-(4-Chlorophenyl)-5-(1-pyrrolidinylmethyl)-1,2,4-oxadiazole
CID 727946
3-(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)propanoic acid
CID 666122
3-Phenyl-5-(propan-2-yl)-1,2,4-oxadiazole
CID 12710734

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole (CID 976759) is 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole is CC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole?
The InChIKey is VKXWYEHFHJJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)8-11-15-12(16-17-11)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole has a molecular weight of 250.73 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).