3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid

C12H11ClN2O2 — CID 82297670

IUPAC3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2/c1-7-11(12(16)17)15(8(2)14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)
InChIKeyYSSMTDONDDVWIK-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

About 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid

3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid (PubChem CID 82297670) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid
PubChem CID82297670
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2/c1-7-11(12(16)17)15(8(2)14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)
InChIKeyYSSMTDONDDVWIK-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid (CID 82297670) is 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid is Cc1nc(C)n(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid?
The InChIKey is YSSMTDONDDVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-11(12(16)17)15(8(2)14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid?
3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylic acid is sourced from PubChem (CID 82297670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).