5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid

C12H12N2O3 — CID 84695425

IUPAC5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
SMILESCOc1ccc(-n2ccnc2C)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-13-5-6-14(8)11-4-3-9(17-2)7-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyCBTJHDGWMPTMQC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.89
Rot. Bonds3

About 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid

5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid (PubChem CID 84695425) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
PubChem CID84695425
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
SMILESCOc1ccc(-n2ccnc2C)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-13-5-6-14(8)11-4-3-9(17-2)7-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyCBTJHDGWMPTMQC-UHFFFAOYSA-N
XLogP1.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid?
The IUPAC name of 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid (CID 84695425) is 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid?
The canonical SMILES for 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid is COc1ccc(-n2ccnc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid?
The InChIKey is CBTJHDGWMPTMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-13-5-6-14(8)11-4-3-9(17-2)7-10(11)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid?
5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 84695425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).