2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid

C11H10N2O3 — CID 117310592

IUPAC2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc(N2C=NCC2)c1
InChIInChI=1S/C11H10N2O3/c14-10(11(15)16)8-2-1-3-9(6-8)13-5-4-12-7-13/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyRPHVIVGSIZJQMH-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.80
Rot. Bonds3

About 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid

2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid (PubChem CID 117310592) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid
PubChem CID117310592
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc(N2C=NCC2)c1
InChIInChI=1S/C11H10N2O3/c14-10(11(15)16)8-2-1-3-9(6-8)13-5-4-12-7-13/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyRPHVIVGSIZJQMH-UHFFFAOYSA-N
XLogP0.80
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117336301
1-phenyl-4,5-dihydroimidazole;hydroiodide
CID 51062680
1-[3-(4,5-dihydroimidazol-1-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117399453
2-[3-(4,5-dihydroimidazol-1-yl)phenyl]propan-2-amine
CID 117291997
O-[2-[3-(4,5-dihydroimidazol-1-yl)phenyl]ethyl]hydroxylamine
CID 117293696
2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid
CID 117332176
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490516
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid (CID 117310592) is 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1cccc(N2C=NCC2)c1.
What is the InChIKey of 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid?
The InChIKey is RPHVIVGSIZJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10(11(15)16)8-2-1-3-9(6-8)13-5-4-12-7-13/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid?
2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid has a molecular weight of 218.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydroimidazol-1-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117310592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).