3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile

C12H16N4O2 — CID 612980

IUPAC3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCCC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N
InChIInChI=1S/C12H16N4O2/c1-3-12(2)10(17)15(8-4-6-13)11(18)16(12)9-5-7-14/h3-5,8-9H2,1-2H3
InChIKeyWZPKEXBSTIQYEC-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.25
Rot. Bonds5

About 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile

3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile (PubChem CID 612980) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
PubChem CID612980
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCCC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N
InChIInChI=1S/C12H16N4O2/c1-3-12(2)10(17)15(8-4-6-13)11(18)16(12)9-5-7-14/h3-5,8-9H2,1-2H3
InChIKeyWZPKEXBSTIQYEC-UHFFFAOYSA-N
XLogP1.25
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile (CID 612980) is 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile is CCC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N.
What is the InChIKey of 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The InChIKey is WZPKEXBSTIQYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-12(2)10(17)15(8-4-6-13)11(18)16(12)9-5-7-14/h3-5,8-9H2,1-2H3.
What are the key properties of 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile has a molecular weight of 248.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propanenitrile is sourced from PubChem (CID 612980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).