5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid

C14H15ClN2O2 — CID 62532435

IUPAC5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)11-10(13(18)19)16-12(17-11)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyDLGKWFHMOVADMH-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.73
Rot. Bonds2

About 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid

5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid (PubChem CID 62532435) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
PubChem CID62532435
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)11-10(13(18)19)16-12(17-11)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyDLGKWFHMOVADMH-UHFFFAOYSA-N
XLogP3.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid (CID 62532435) is 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid is CC(C)(C)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is DLGKWFHMOVADMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2,3)11-10(13(18)19)16-12(17-11)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid?
5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 62532435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).