3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile

C14H13N3O3 — CID 8626667

IUPAC3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
SMILESCCCN1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H13N3O3/c1-2-6-16-12(18)13(19)17(14(16)20)9-11-5-3-4-10(7-11)8-15/h3-5,7H,2,6,9H2,1H3
InChIKeyZEEGUVQJYNOPTK-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.26
Rot. Bonds4

About 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile

3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile (PubChem CID 8626667) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
PubChem CID8626667
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
SMILESCCCN1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H13N3O3/c1-2-6-16-12(18)13(19)17(14(16)20)9-11-5-3-4-10(7-11)8-15/h3-5,7H,2,6,9H2,1H3
InChIKeyZEEGUVQJYNOPTK-UHFFFAOYSA-N
XLogP1.26
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.26
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

4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
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3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 61146244
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746
3-propylbenzonitrile
CID 18415311
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile (CID 8626667) is 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile is CCCN1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile?
The InChIKey is ZEEGUVQJYNOPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-6-16-12(18)13(19)17(14(16)20)9-11-5-3-4-10(7-11)8-15/h3-5,7H,2,6,9H2,1H3.
What are the key properties of 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile?
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 8626667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).