4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C15H14N4O2 — CID 78789441

IUPAC4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1(c2ccc(C#N)cc2)NC(=O)N(CCCC#N)C1=O
InChIInChI=1S/C15H14N4O2/c1-15(12-6-4-11(10-17)5-7-12)13(20)19(14(21)18-15)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,18,21)
InChIKeyUWOAOFFDEDUTRV-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.63
Rot. Bonds4

About 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 78789441) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID78789441
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1(c2ccc(C#N)cc2)NC(=O)N(CCCC#N)C1=O
InChIInChI=1S/C15H14N4O2/c1-15(12-6-4-11(10-17)5-7-12)13(20)19(14(21)18-15)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,18,21)
InChIKeyUWOAOFFDEDUTRV-UHFFFAOYSA-N
XLogP1.63
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile
CID 78881629
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 41105372
4-[(4S)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180306
4-[(4R)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180307
4-[2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46816762
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
4-[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 46641129
4-[2-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46815424
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 78789441) is 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is CC1(c2ccc(C#N)cc2)NC(=O)N(CCCC#N)C1=O.
What is the InChIKey of 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is UWOAOFFDEDUTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-15(12-6-4-11(10-17)5-7-12)13(20)19(14(21)18-15)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,18,21).
What are the key properties of 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 282.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 78789441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).