2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid

C13H12N2O3 — CID 82478341

IUPAC2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid
SMILESCc1ccc(-c2ncc(C(=O)C(=O)O)[nH]2)c(C)c1
InChIInChI=1S/C13H12N2O3/c1-7-3-4-9(8(2)5-7)12-14-6-10(15-12)11(16)13(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyOJQXLELVYSQOMR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.96
Rot. Bonds3

About 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid

2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid (PubChem CID 82478341) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid
PubChem CID82478341
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid
SMILESCc1ccc(-c2ncc(C(=O)C(=O)O)[nH]2)c(C)c1
InChIInChI=1S/C13H12N2O3/c1-7-3-4-9(8(2)5-7)12-14-6-10(15-12)11(16)13(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyOJQXLELVYSQOMR-UHFFFAOYSA-N
XLogP1.96
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid (CID 82478341) is 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid is Cc1ccc(-c2ncc(C(=O)C(=O)O)[nH]2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid?
The InChIKey is OJQXLELVYSQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-7-3-4-9(8(2)5-7)12-14-6-10(15-12)11(16)13(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid?
2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 82478341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).