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

C13H14N2O3 — CID 80579232

IUPAC3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
SMILESCCn1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C13H14N2O3/c1-2-14-6-7-15(13(14)18)9-10-4-3-5-11(8-10)12(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyFOHYECGDAVFRJA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.42
Rot. Bonds4

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

3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid (PubChem CID 80579232) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
PubChem CID80579232
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
SMILESCCn1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C13H14N2O3/c1-2-14-6-7-15(13(14)18)9-10-4-3-5-11(8-10)12(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyFOHYECGDAVFRJA-UHFFFAOYSA-N
XLogP1.42
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 80579774
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
1-[[3-(aminomethyl)phenyl]methyl]-3-ethylimidazol-2-one
CID 80579479
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-ethylbenzoic acid;propane
CID 177324794
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid (CID 80579232) is 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid is CCn1ccn(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
The InChIKey is FOHYECGDAVFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-14-6-7-15(13(14)18)9-10-4-3-5-11(8-10)12(16)17/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid?
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 80579232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).