methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate

C12H10N2O4 — CID 697097

IUPACmethyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)NC2=O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(17)13-9/h2-6H,1H3,(H2,13,14,15,17)/b9-6+
InChIKeyURZPRQFWHGVTJF-RMKNXTFCSA-N
MW246.22 g/mol
LogP0.65
Rot. Bonds2

About methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate

methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate (PubChem CID 697097) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate
PubChem CID697097
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)NC2=O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(17)13-9/h2-6H,1H3,(H2,13,14,15,17)/b9-6+
InChIKeyURZPRQFWHGVTJF-RMKNXTFCSA-N
XLogP0.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate
CID 146000268
methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
CID 166627993
methyl 4-[(E)-(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 781359
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 2285221
methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate
CID 177382032
5-{4-[4-(Methoxycarbonyl)phenyl]butyl}-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid
CID 73167556
methyl 4-{(E)-[1-(2-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoate
CID 5504451
4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 1121566
(3-Carboxybenzylidene)hydantoin
CID 85583785
Methyl 4-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 1304027
methyl 4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 2187286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate (CID 697097) is methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/NC(=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate?
The InChIKey is URZPRQFWHGVTJF-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(17)13-9/h2-6H,1H3,(H2,13,14,15,17)/b9-6+.
What are the key properties of methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate has a molecular weight of 246.22 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 697097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).