3-(5-methylimidazol-1-yl)benzoic acid

C11H10N2O2 — CID 82512347

IUPAC3-(5-methylimidazol-1-yl)benzoic acid
SMILESCc1cncn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2/c1-8-6-12-7-13(8)10-4-2-3-9(5-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyPXERZGQVRBRCHY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.88
Rot. Bonds2

About 3-(5-methylimidazol-1-yl)benzoic acid

3-(5-methylimidazol-1-yl)benzoic acid (PubChem CID 82512347) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(5-methylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-methylimidazol-1-yl)benzoic acid
PubChem CID82512347
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(5-methylimidazol-1-yl)benzoic acid
SMILESCc1cncn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2/c1-8-6-12-7-13(8)10-4-2-3-9(5-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyPXERZGQVRBRCHY-UHFFFAOYSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-propan-2-ylimidazol-1-yl)benzoic acid
CID 82512978
3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CID 67213701
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-(5-amino-6-methylbenzotriazol-2-yl)benzoic acid
CID 28690756
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
3-(4-oxoquinazolin-3-yl)benzoic acid
CID 7749421
3-(3-chlorophenyl)benzimidazole-5-carboxylic acid
CID 82790283

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-methylimidazol-1-yl)benzoic acid (CID 82512347) is 3-(5-methylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-methylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-methylimidazol-1-yl)benzoic acid is Cc1cncn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-methylimidazol-1-yl)benzoic acid?
The InChIKey is PXERZGQVRBRCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8-6-12-7-13(8)10-4-2-3-9(5-10)11(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 3-(5-methylimidazol-1-yl)benzoic acid?
3-(5-methylimidazol-1-yl)benzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82512347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).