4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid

C11H8N2O4 — CID 2285221

IUPAC4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C11H8N2O4/c14-9-8(12-11(17)13-9)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5-
InChIKeyWUTHPFGNYBVSDZ-YVMONPNESA-N
MW232.20 g/mol
LogP0.57
Rot. Bonds2

About 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid

4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid (PubChem CID 2285221) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
PubChem CID2285221
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C11H8N2O4/c14-9-8(12-11(17)13-9)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5-
InChIKeyWUTHPFGNYBVSDZ-YVMONPNESA-N
XLogP0.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-((2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)benzoic acid
CID 3097900
4-(4-Methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid
CID 23136837
methyl 4-[(E)-(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 781359
4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoic acid
CID 44321186
5-[2-(4-Carboxyphenyl)ethyl]-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid
CID 73010375
Methyl 4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoate
CID 697097
(E)-3-((5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)benzoic acid
CID 4459674
4-[(E)-2-(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)ethenyl]benzoic acid
CID 5739860
4-{(E)-[1-(2-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoic acid
CID 2190839
4-{(E)-[1-(4-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoic acid
CID 1815132
2-fluoro-4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoic acid
CID 134494263
4-[4-(Fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid
CID 134494407

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid (CID 2285221) is 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid is O=C1NC(=O)/C(=C/c2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid?
The InChIKey is WUTHPFGNYBVSDZ-YVMONPNESA-N. The full InChI is InChI=1S/C11H8N2O4/c14-9-8(12-11(17)13-9)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5-.
What are the key properties of 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid?
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 2285221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).