3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile

C9H13N3O2 — CID 24703732

IUPAC3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile
SMILESCCN1CCN(CCC#N)C(=O)C1=O
InChIInChI=1S/C9H13N3O2/c1-2-11-6-7-12(5-3-4-10)9(14)8(11)13/h2-3,5-7H2,1H3
InChIKeyZGNWWXLBUULHHR-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.41
Rot. Bonds3

About 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile

3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile (PubChem CID 24703732) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile
PubChem CID24703732
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile
SMILESCCN1CCN(CCC#N)C(=O)C1=O
InChIInChI=1S/C9H13N3O2/c1-2-11-6-7-12(5-3-4-10)9(14)8(11)13/h2-3,5-7H2,1H3
InChIKeyZGNWWXLBUULHHR-UHFFFAOYSA-N
XLogP-0.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile?
The IUPAC name of 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile (CID 24703732) is 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile is CCN1CCN(CCC#N)C(=O)C1=O.
What is the InChIKey of 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile?
The InChIKey is ZGNWWXLBUULHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-11-6-7-12(5-3-4-10)9(14)8(11)13/h2-3,5-7H2,1H3.
What are the key properties of 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile?
3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile has a molecular weight of 195.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanenitrile is sourced from PubChem (CID 24703732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).