3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

C12H10N2O5 — CID 28824086

IUPAC3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESCN1C(=O)C(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H10N2O5/c1-13-9(15)10(16)14(12(13)19)6-7-3-2-4-8(5-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMWNZBOOKARPOKG-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.31
Rot. Bonds3

About 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid (PubChem CID 28824086) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
PubChem CID28824086
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESCN1C(=O)C(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H10N2O5/c1-13-9(15)10(16)14(12(13)19)6-7-3-2-4-8(5-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMWNZBOOKARPOKG-UHFFFAOYSA-N
XLogP0.31
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 167942155
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 43649079
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 60623692

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid (CID 28824086) is 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid is CN1C(=O)C(=O)N(Cc2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid?
The InChIKey is MWNZBOOKARPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-13-9(15)10(16)14(12(13)19)6-7-3-2-4-8(5-7)11(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid?
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid has a molecular weight of 262.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 28824086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).