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

C9H10N4O2 — CID 21330988

IUPAC3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile
SMILESN#CCCN1CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C9H10N4O2/c10-3-1-5-12-7-8(14)13(9(12)15)6-2-4-11/h1-2,5-7H2
InChIKeyTWXSRJZMLFLIMH-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.08
Rot. Bonds4

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

3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile (PubChem CID 21330988) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile
PubChem CID21330988
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile
SMILESN#CCCN1CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C9H10N4O2/c10-3-1-5-12-7-8(14)13(9(12)15)6-2-4-11/h1-2,5-7H2
InChIKeyTWXSRJZMLFLIMH-UHFFFAOYSA-N
XLogP0.08
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.08
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)-2,4-dioxoimidazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile (CID 21330988) is 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile is N#CCCN1CC(=O)N(CCC#N)C1=O.
What is the InChIKey of 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile?
The InChIKey is TWXSRJZMLFLIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c10-3-1-5-12-7-8(14)13(9(12)15)6-2-4-11/h1-2,5-7H2.
What are the key properties of 3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-2,4-dioxoimidazolidin-1-yl]propanenitrile has a molecular weight of 206.20 g/mol, XLogP of 0.08, 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)-2,4-dioxoimidazolidin-1-yl]propanenitrile is sourced from PubChem (CID 21330988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).