4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile

C14H15N3O2 — CID 40972073

IUPAC4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
SMILESCCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-8-17-12(18)14(2,16-13(17)19)11-6-4-10(9-15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeyPVUUVLKKCRDISW-AWEZNQCLSA-N
MW257.29 g/mol
LogP1.74
Rot. Bonds3

About 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile

4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile (PubChem CID 40972073) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
PubChem CID40972073
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
SMILESCCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-8-17-12(18)14(2,16-13(17)19)11-6-4-10(9-15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeyPVUUVLKKCRDISW-AWEZNQCLSA-N
XLogP1.74
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.74
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

4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 78789441
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-propylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46815424
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
ethyl 2-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]acetate
CID 75425550
4-[2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46816762
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
4-[4-methyl-2,5-dioxo-1-(2-oxo-2-pyridin-4-ylethyl)imidazolidin-4-yl]benzonitrile
CID 155555500

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile (CID 40972073) is 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile is CCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile?
The InChIKey is PVUUVLKKCRDISW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-8-17-12(18)14(2,16-13(17)19)11-6-4-10(9-15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,19)/t14-/m0/s1.
What are the key properties of 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile?
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 40972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).