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

C14H16N2O3 — CID 80579774

IUPAC3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)n1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C14H16N2O3/c1-10(2)16-7-6-15(14(16)19)9-11-4-3-5-12(8-11)13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyHGLPLSCWPCMLTA-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.98
Rot. Bonds4

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

3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 80579774) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID80579774
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)n1ccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C14H16N2O3/c1-10(2)16-7-6-15(14(16)19)9-11-4-3-5-12(8-11)13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyHGLPLSCWPCMLTA-UHFFFAOYSA-N
XLogP1.98
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.98
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-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579355
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
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-(2-bromopropyl)benzoic acid
CID 174573518
1-[(2,6-dichlorophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116624970
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
1-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
CID 102940740

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid (CID 80579774) is 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid is CC(C)n1ccn(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is HGLPLSCWPCMLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)16-7-6-15(14(16)19)9-11-4-3-5-12(8-11)13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 80579774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).