4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile

C13H13N3O2 — CID 43558070

IUPAC4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile
SMILESCC(C)C1NC(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C13H13N3O2/c1-8(2)11-12(17)16(13(18)15-11)10-5-3-9(7-14)4-6-10/h3-6,8,11H,1-2H3,(H,15,18)
InChIKeyJANQKZPUATWFMN-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.64
Rot. Bonds2

About 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile

4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile (PubChem CID 43558070) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile
PubChem CID43558070
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile
SMILESCC(C)C1NC(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C13H13N3O2/c1-8(2)11-12(17)16(13(18)15-11)10-5-3-9(7-14)4-6-10/h3-6,8,11H,1-2H3,(H,15,18)
InChIKeyJANQKZPUATWFMN-UHFFFAOYSA-N
XLogP1.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.64
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

(5S)-3-(4-chlorophenyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 93037488
3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 43558115
4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile
CID 99797273
4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile
CID 115285684
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
3-[1-(4-cyanophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 139000886
4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
CID 43131910
4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66023129
4-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 741431
4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile
CID 66249201
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile?
The IUPAC name of 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile (CID 43558070) is 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile is CC(C)C1NC(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile?
The InChIKey is JANQKZPUATWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8(2)11-12(17)16(13(18)15-11)10-5-3-9(7-14)4-6-10/h3-6,8,11H,1-2H3,(H,15,18).
What are the key properties of 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile?
4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 43558070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).