2-(3-ethylimidazol-4-yl)benzoic acid

C12H12N2O2 — CID 115029530

IUPAC2-(3-ethylimidazol-4-yl)benzoic acid
SMILESCCn1cncc1-c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-2-14-8-13-7-11(14)9-5-3-4-6-10(9)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeyLQOYUIHZCWQEMS-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.27
Rot. Bonds3

About 2-(3-ethylimidazol-4-yl)benzoic acid

2-(3-ethylimidazol-4-yl)benzoic acid (PubChem CID 115029530) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(3-ethylimidazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethylimidazol-4-yl)benzoic acid
PubChem CID115029530
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(3-ethylimidazol-4-yl)benzoic acid
SMILESCCn1cncc1-c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-2-14-8-13-7-11(14)9-5-3-4-6-10(9)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeyLQOYUIHZCWQEMS-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid
CID 115037733
2-(3-ethylimidazol-4-yl)phenol
CID 67055650
2-[2-(3-ethylimidazol-4-yl)phenyl]-N-methylethanamine
CID 115037440
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541
2-(2-propanoylphenyl)benzoic acid
CID 15194783
1-[2-(3-propan-2-ylimidazol-4-yl)phenyl]ethanone
CID 115036752
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
3-[4-(3-ethylimidazol-4-yl)phenyl]-2-methylpropanoic acid
CID 115054935
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 55111470

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-4-yl)benzoic acid?
The IUPAC name of 2-(3-ethylimidazol-4-yl)benzoic acid (CID 115029530) is 2-(3-ethylimidazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(3-ethylimidazol-4-yl)benzoic acid?
The canonical SMILES for 2-(3-ethylimidazol-4-yl)benzoic acid is CCn1cncc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-ethylimidazol-4-yl)benzoic acid?
The InChIKey is LQOYUIHZCWQEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-14-8-13-7-11(14)9-5-3-4-6-10(9)12(15)16/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethylimidazol-4-yl)benzoic acid?
2-(3-ethylimidazol-4-yl)benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-4-yl)benzoic acid is sourced from PubChem (CID 115029530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).