4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile

C10H5N3O3 — CID 43131910

IUPAC4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(=O)C2=O)cc1
InChIInChI=1S/C10H5N3O3/c11-5-6-1-3-7(4-2-6)13-9(15)8(14)12-10(13)16/h1-4H,(H,12,14,16)
InChIKeyXFAMEFYSZROECA-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.14
Rot. Bonds1

About 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile

4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile (PubChem CID 43131910) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
PubChem CID43131910
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(=O)C2=O)cc1
InChIInChI=1S/C10H5N3O3/c11-5-6-1-3-7(4-2-6)13-9(15)8(14)12-10(13)16/h1-4H,(H,12,14,16)
InChIKeyXFAMEFYSZROECA-UHFFFAOYSA-N
XLogP0.14
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile?
The IUPAC name of 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile (CID 43131910) is 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile is N#Cc1ccc(N2C(=O)NC(=O)C2=O)cc1.
What is the InChIKey of 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile?
The InChIKey is XFAMEFYSZROECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c11-5-6-1-3-7(4-2-6)13-9(15)8(14)12-10(13)16/h1-4H,(H,12,14,16).
What are the key properties of 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile?
4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile has a molecular weight of 215.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 43131910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).