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

C12H12N2O4 — CID 58978239

IUPAC4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESCN1C(=O)CN(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-10(15)7-14(12(13)18)6-8-2-4-9(5-3-8)11(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyRHHORIUNPCGZMC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.78
Rot. Bonds3

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

4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid (PubChem CID 58978239) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
PubChem CID58978239
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESCN1C(=O)CN(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-10(15)7-14(12(13)18)6-8-2-4-9(5-3-8)11(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyRHHORIUNPCGZMC-UHFFFAOYSA-N
XLogP0.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid (CID 58978239) is 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid is CN1C(=O)CN(Cc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The InChIKey is RHHORIUNPCGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-10(15)7-14(12(13)18)6-8-2-4-9(5-3-8)11(16)17/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid?
4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 58978239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).