4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C13H10N4O2 — CID 41105372

IUPAC4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C13H10N4O2/c1-13(10-4-2-9(8-15)3-5-10)11(18)17(7-6-14)12(19)16-13/h2-5H,7H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyWELIFDSGTDQFNW-CYBMUJFWSA-N
MW254.25 g/mol
LogP0.85
Rot. Bonds2

About 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 41105372) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID41105372
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C13H10N4O2/c1-13(10-4-2-9(8-15)3-5-10)11(18)17(7-6-14)12(19)16-13/h2-5H,7H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyWELIFDSGTDQFNW-CYBMUJFWSA-N
XLogP0.85
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 78789441
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[(4S)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180306
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
4-[(4R)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180307
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
4-[(4S)-4-methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl]benzonitrile
CID 93253019
4-[4-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 47056816
4-[4-methyl-2,5-dioxo-1-(2-oxo-2-pyridin-4-ylethyl)imidazolidin-4-yl]benzonitrile
CID 155555500
4-[(4R)-4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 40918365
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 41105372) is 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC#N)C1=O.
What is the InChIKey of 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is WELIFDSGTDQFNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-13(10-4-2-9(8-15)3-5-10)11(18)17(7-6-14)12(19)16-13/h2-5H,7H2,1H3,(H,16,19)/t13-/m1/s1.
What are the key properties of 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 41105372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).