4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile

C18H13N3O3 — CID 2398166

IUPAC4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13N3O3/c19-10-13-6-8-15(9-7-13)12-21-17(23)16(22)20(18(21)24)11-14-4-2-1-3-5-14/h1-9H,11-12H2
InChIKeyAITYFTIQWSLVOR-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.05
Rot. Bonds4

About 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile

4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile (PubChem CID 2398166) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
PubChem CID2398166
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13N3O3/c19-10-13-6-8-15(9-7-13)12-21-17(23)16(22)20(18(21)24)11-14-4-2-1-3-5-14/h1-9H,11-12H2
InChIKeyAITYFTIQWSLVOR-UHFFFAOYSA-N
XLogP2.05
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 177481598
4-[[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]benzonitrile
CID 2598097
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
4-[(4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzonitrile
CID 3936185
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
CID 103551851
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43342829
4-[(2-oxo-4,5-diphenyl-1H-imidazol-3-yl)methyl]benzonitrile
CID 54442529
1-[(4-phenylphenyl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8626573
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
CID 171781835

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile (CID 2398166) is 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile?
The InChIKey is AITYFTIQWSLVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c19-10-13-6-8-15(9-7-13)12-21-17(23)16(22)20(18(21)24)11-14-4-2-1-3-5-14/h1-9H,11-12H2.
What are the key properties of 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile?
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile has a molecular weight of 319.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 2398166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).