3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide

C13H11N3O3 — CID 143990882

IUPAC3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1C#CC1NC(=O)NC1=O
InChIInChI=1S/C13H11N3O3/c1-7-2-3-9(11(14)17)6-8(7)4-5-10-12(18)16-13(19)15-10/h2-3,6,10H,1H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyTVTSIUYBPUWNGZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.35
Rot. Bonds1

About 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide

3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide (PubChem CID 143990882) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide
PubChem CID143990882
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1C#CC1NC(=O)NC1=O
InChIInChI=1S/C13H11N3O3/c1-7-2-3-9(11(14)17)6-8(7)4-5-10-12(18)16-13(19)15-10/h2-3,6,10H,1H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyTVTSIUYBPUWNGZ-UHFFFAOYSA-N
XLogP-0.35
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetamide;5-methoxy-N,2-dimethylbenzamide
CID 143991342
4-methyl-3-phosphanylbenzamide
CID 142140528
5-[2-[4-(1-hydroxypropan-2-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 143991186
5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 143991138
5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide
CID 167120558
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
3-cyano-4-fluorobenzamide
CID 68505906
ethane;4-methyl-3-nitrobenzamide
CID 143806264
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 70889889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide (CID 143990882) is 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1C#CC1NC(=O)NC1=O.
What is the InChIKey of 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide?
The InChIKey is TVTSIUYBPUWNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-7-2-3-9(11(14)17)6-8(7)4-5-10-12(18)16-13(19)15-10/h2-3,6,10H,1H3,(H2,14,17)(H2,15,16,18,19).
What are the key properties of 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide?
3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide has a molecular weight of 257.25 g/mol, XLogP of -0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide is sourced from PubChem (CID 143990882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).