3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid

C12H12N2O4 — CID 90796127

IUPAC3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
SMILESCn1cc(O)n(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C12H12N2O4/c1-13-7-10(15)14(12(13)18)6-8-3-2-4-9(5-8)11(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyMNOKQECYBLSXJC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.64
Rot. Bonds3

About 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid

3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid (PubChem CID 90796127) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
PubChem CID90796127
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
SMILESCn1cc(O)n(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C12H12N2O4/c1-13-7-10(15)14(12(13)18)6-8-3-2-4-9(5-8)11(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyMNOKQECYBLSXJC-UHFFFAOYSA-N
XLogP0.64
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-hydroxy-1-methylimidazol-2-one
CID 54237295
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
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3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
5-fluoro-1-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]pyrimidine-2,4-dione
CID 167840541
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
CID 122033182
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid (CID 90796127) is 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid is Cn1cc(O)n(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The InChIKey is MNOKQECYBLSXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-7-10(15)14(12(13)18)6-8-3-2-4-9(5-8)11(16)17/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 90796127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).