4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid

C13H11FN2O3 — CID 106877093

IUPAC4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCc1cc(F)cc(C)c1C(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C13H11FN2O3/c1-6-3-8(14)4-7(2)9(6)12(17)10-11(13(18)19)16-5-15-10/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyKYUBSIAGPCMLEE-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.09
Rot. Bonds3

About 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid

4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 106877093) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
PubChem CID106877093
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCc1cc(F)cc(C)c1C(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C13H11FN2O3/c1-6-3-8(14)4-7(2)9(6)12(17)10-11(13(18)19)16-5-15-10/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyKYUBSIAGPCMLEE-UHFFFAOYSA-N
XLogP2.09
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid (CID 106877093) is 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid is Cc1cc(F)cc(C)c1C(=O)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is KYUBSIAGPCMLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-6-3-8(14)4-7(2)9(6)12(17)10-11(13(18)19)16-5-15-10/h3-5H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid?
4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 262.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 106877093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).