5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

C13H14N2O4 — CID 39362069

IUPAC5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1ccc(C)c(OCc2nnc(C(=O)O)o2)c1C
InChIInChI=1S/C13H14N2O4/c1-7-4-5-8(2)11(9(7)3)18-6-10-14-15-12(19-10)13(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAYLIQEYSIHGTRY-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.27
Rot. Bonds4

About 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 39362069) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID39362069
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1ccc(C)c(OCc2nnc(C(=O)O)o2)c1C
InChIInChI=1S/C13H14N2O4/c1-7-4-5-8(2)11(9(7)3)18-6-10-14-15-12(19-10)13(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAYLIQEYSIHGTRY-UHFFFAOYSA-N
XLogP2.27
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39350630
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133
5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39363718
2-(3-methylphenyl)-5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 110655612
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
2-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 78906446
[5-[(2,3,6-trimethylphenoxy)methyl]furan-2-yl]methanamine
CID 62484441
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619621
5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82128802
4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980616

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 39362069) is 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is Cc1ccc(C)c(OCc2nnc(C(=O)O)o2)c1C.
What is the InChIKey of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is AYLIQEYSIHGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-4-5-8(2)11(9(7)3)18-6-10-14-15-12(19-10)13(16)17/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 39362069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).