3-ethyl-4-imidazol-1-ylbenzoic acid

C12H12N2O2 — CID 84681695

IUPAC3-ethyl-4-imidazol-1-ylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1-n1ccnc1
InChIInChI=1S/C12H12N2O2/c1-2-9-7-10(12(15)16)3-4-11(9)14-6-5-13-8-14/h3-8H,2H2,1H3,(H,15,16)
InChIKeyNVVLCALUBYNAFZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.13
Rot. Bonds3

About 3-ethyl-4-imidazol-1-ylbenzoic acid

3-ethyl-4-imidazol-1-ylbenzoic acid (PubChem CID 84681695) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-ethyl-4-imidazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-4-imidazol-1-ylbenzoic acid
PubChem CID84681695
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-ethyl-4-imidazol-1-ylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1-n1ccnc1
InChIInChI=1S/C12H12N2O2/c1-2-9-7-10(12(15)16)3-4-11(9)14-6-5-13-8-14/h3-8H,2H2,1H3,(H,15,16)
InChIKeyNVVLCALUBYNAFZ-UHFFFAOYSA-N
XLogP2.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-imidazol-1-ylbenzoic acid
CID 84711748
3-ethyl-4-(triazol-1-yl)benzoic acid
CID 84682606
3-ethyl-4-(4-hydroxypiperidin-1-yl)benzoic acid
CID 174596498
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
CID 117339835
3-amino-4-imidazol-1-ylbenzamide
CID 43448488
6-ethyl-2-imidazol-1-ylpyrimidine-4-carboxylic acid
CID 168879393
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
1-[2-(2,2-dimethylpropyl)phenyl]imidazole
CID 169321927
bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
CID 162028325
4-imidazol-1-yl-N-methyl-3-pyrrol-1-ylbenzamide
CID 46954834
2-ethyl-6-imidazol-1-ylaniline
CID 84661065
6-imidazol-1-yl-7,8-dihydronaphthalene-2-carboxylic acid
CID 3021570

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-imidazol-1-ylbenzoic acid?
The IUPAC name of 3-ethyl-4-imidazol-1-ylbenzoic acid (CID 84681695) is 3-ethyl-4-imidazol-1-ylbenzoic acid.
What is the SMILES notation for 3-ethyl-4-imidazol-1-ylbenzoic acid?
The canonical SMILES for 3-ethyl-4-imidazol-1-ylbenzoic acid is CCc1cc(C(=O)O)ccc1-n1ccnc1.
What is the InChIKey of 3-ethyl-4-imidazol-1-ylbenzoic acid?
The InChIKey is NVVLCALUBYNAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-9-7-10(12(15)16)3-4-11(9)14-6-5-13-8-14/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-4-imidazol-1-ylbenzoic acid?
3-ethyl-4-imidazol-1-ylbenzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-imidazol-1-ylbenzoic acid is sourced from PubChem (CID 84681695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).