3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid

C13H13NO3 — CID 11535962

IUPAC3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1cc(C)c(-c2nocc2C(=O)O)c(C)c1
InChIInChI=1S/C13H13NO3/c1-7-4-8(2)11(9(3)5-7)12-10(13(15)16)6-17-14-12/h4-6H,1-3H3,(H,15,16)
InChIKeyUSRBUWQQLYHELU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.97
Rot. Bonds2

About 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid

3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11535962) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11535962
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1cc(C)c(-c2nocc2C(=O)O)c(C)c1
InChIInChI=1S/C13H13NO3/c1-7-4-8(2)11(9(3)5-7)12-10(13(15)16)6-17-14-12/h4-6H,1-3H3,(H,15,16)
InChIKeyUSRBUWQQLYHELU-UHFFFAOYSA-N
XLogP2.97
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid (CID 11535962) is 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid is Cc1cc(C)c(-c2nocc2C(=O)O)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is USRBUWQQLYHELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-4-8(2)11(9(3)5-7)12-10(13(15)16)6-17-14-12/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid?
3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11535962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).