5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile

C12H10FN3O2 — CID 162676558

IUPAC5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C12H10FN3O2/c1-12(2)10(17)16(11(18)15-12)8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H,15,18)
InChIKeyYIYOMFODPCMGLG-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.53
Rot. Bonds1

About 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile

5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile (PubChem CID 162676558) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
PubChem CID162676558
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C12H10FN3O2/c1-12(2)10(17)16(11(18)15-12)8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H,15,18)
InChIKeyYIYOMFODPCMGLG-UHFFFAOYSA-N
XLogP1.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 15838444
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
CID 53241215
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
3-(3-hydroxy-4-methylphenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 143951007
5,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 3054228
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
CID 62316510
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
3-(2,4-difluorophenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 61265928
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
2-fluoro-5-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112600343

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile (CID 162676558) is 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile is CC1(C)NC(=O)N(c2ccc(F)c(C#N)c2)C1=O.
What is the InChIKey of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile?
The InChIKey is YIYOMFODPCMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c1-12(2)10(17)16(11(18)15-12)8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H,15,18).
What are the key properties of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile?
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile has a molecular weight of 247.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 162676558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).