3-(1-methylimidazol-4-yl)benzoic acid

C11H10N2O2 — CID 82608062

IUPAC3-(1-methylimidazol-4-yl)benzoic acid
SMILESCn1cnc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C11H10N2O2/c1-13-6-10(12-7-13)8-3-2-4-9(5-8)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyBINCAPZPHXAWCF-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.79
Rot. Bonds2

About 3-(1-methylimidazol-4-yl)benzoic acid

3-(1-methylimidazol-4-yl)benzoic acid (PubChem CID 82608062) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(1-methylimidazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-4-yl)benzoic acid
PubChem CID82608062
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(1-methylimidazol-4-yl)benzoic acid
SMILESCn1cnc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C11H10N2O2/c1-13-6-10(12-7-13)8-3-2-4-9(5-8)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyBINCAPZPHXAWCF-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-methylimidazol-4-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(1-methyl-4-oxo-5-phenyl-3-pyridinyl)benzoic acid
CID 12879285
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926892
3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid
CID 105455118
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
CID 58156745
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(3-tert-butylimidazol-4-yl)benzoic acid
CID 115054876

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-4-yl)benzoic acid?
The IUPAC name of 3-(1-methylimidazol-4-yl)benzoic acid (CID 82608062) is 3-(1-methylimidazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(1-methylimidazol-4-yl)benzoic acid?
The canonical SMILES for 3-(1-methylimidazol-4-yl)benzoic acid is Cn1cnc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(1-methylimidazol-4-yl)benzoic acid?
The InChIKey is BINCAPZPHXAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-13-6-10(12-7-13)8-3-2-4-9(5-8)11(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 3-(1-methylimidazol-4-yl)benzoic acid?
3-(1-methylimidazol-4-yl)benzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-4-yl)benzoic acid is sourced from PubChem (CID 82608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).