3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid

C14H16N2O3 — CID 80579769

IUPAC3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
SMILESCCCn1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C14H16N2O3/c1-2-6-15-7-8-16(14(15)19)10-11-4-3-5-12(9-11)13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)
InChIKeyQXZYUSYVKZZHFM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.81
Rot. Bonds5

About 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid

3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid (PubChem CID 80579769) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
PubChem CID80579769
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
SMILESCCCn1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C14H16N2O3/c1-2-6-15-7-8-16(14(15)19)10-11-4-3-5-12(9-11)13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)
InChIKeyQXZYUSYVKZZHFM-UHFFFAOYSA-N
XLogP1.81
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
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
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
1-[(3,4-difluorophenyl)methyl]-3-propylimidazol-2-one
CID 116624666
3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 60893878
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
CID 122033182
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid (CID 80579769) is 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid is CCCn1ccn(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is QXZYUSYVKZZHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-6-15-7-8-16(14(15)19)10-11-4-3-5-12(9-11)13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18).
What are the key properties of 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid?
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 80579769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).