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

C12H12N2O3 — CID 82128802

IUPAC5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCc1ccc(Cc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)7-10-13-14-11(17-10)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyXGCCNFOAZLWZMY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.92
Rot. Bonds4

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

5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 82128802) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID82128802
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCc1ccc(Cc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)7-10-13-14-11(17-10)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyXGCCNFOAZLWZMY-UHFFFAOYSA-N
XLogP1.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 82128802) is 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid is CCc1ccc(Cc2nnc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is XGCCNFOAZLWZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)7-10-13-14-11(17-10)12(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 82128802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).