3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole

C14H18N2O — CID 58044592

IUPAC3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(CC(C)(C)C)c2)no1
InChIInChI=1S/C14H18N2O/c1-10-15-13(16-17-10)12-7-5-6-11(8-12)9-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyWELLGWMQIGAHBR-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.63
Rot. Bonds2

About 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole

3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 58044592) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID58044592
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(CC(C)(C)C)c2)no1
InChIInChI=1S/C14H18N2O/c1-10-15-13(16-17-10)12-7-5-6-11(8-12)9-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyWELLGWMQIGAHBR-UHFFFAOYSA-N
XLogP3.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole (CID 58044592) is 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cccc(CC(C)(C)C)c2)no1.
What is the InChIKey of 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is WELLGWMQIGAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-15-13(16-17-10)12-7-5-6-11(8-12)9-14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole?
3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 230.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 58044592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).