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

C11H14N4O2 — CID 606527

IUPAC3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N
InChIInChI=1S/C11H14N4O2/c1-11(2)9(16)14(7-3-5-12)10(17)15(11)8-4-6-13/h3-4,7-8H2,1-2H3
InChIKeyKRCXCJUMIUAVKJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.86
Rot. Bonds4

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

3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile (PubChem CID 606527) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
PubChem CID606527
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N
InChIInChI=1S/C11H14N4O2/c1-11(2)9(16)14(7-3-5-12)10(17)15(11)8-4-6-13/h3-4,7-8H2,1-2H3
InChIKeyKRCXCJUMIUAVKJ-UHFFFAOYSA-N
XLogP0.86
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.86
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)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile (CID 606527) is 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile is CC1(C)C(=O)N(CCC#N)C(=O)N1CCC#N.
What is the InChIKey of 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The InChIKey is KRCXCJUMIUAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2)9(16)14(7-3-5-12)10(17)15(11)8-4-6-13/h3-4,7-8H2,1-2H3.
What are the key properties of 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile has a molecular weight of 234.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanenitrile is sourced from PubChem (CID 606527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).