2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile

C8H11N3O2 — CID 66067150

IUPAC2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
SMILESCCC1C(=O)NC(=O)CN1CC#N
InChIInChI=1S/C8H11N3O2/c1-2-6-8(13)10-7(12)5-11(6)4-3-9/h6H,2,4-5H2,1H3,(H,10,12,13)
InChIKeyWJQCEVZUDGDYNQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.75
Rot. Bonds2

About 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile

2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile (PubChem CID 66067150) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
PubChem CID66067150
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
SMILESCCC1C(=O)NC(=O)CN1CC#N
InChIInChI=1S/C8H11N3O2/c1-2-6-8(13)10-7(12)5-11(6)4-3-9/h6H,2,4-5H2,1H3,(H,10,12,13)
InChIKeyWJQCEVZUDGDYNQ-UHFFFAOYSA-N
XLogP-0.75
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile
CID 66067149
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetohydrazide
CID 66069169
4-(3-azidopropyl)-3-ethylpiperazine-2,6-dione
CID 66069154
2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile
CID 66070034
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
CID 66069831
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66069276
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
3-ethyl-4-(3-pyrrolidin-2-ylpropyl)piperazine-2,6-dione
CID 66069286
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
CID 66068577
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
CID 66070089

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile (CID 66067150) is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile is CCC1C(=O)NC(=O)CN1CC#N.
What is the InChIKey of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile?
The InChIKey is WJQCEVZUDGDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-6-8(13)10-7(12)5-11(6)4-3-9/h6H,2,4-5H2,1H3,(H,10,12,13).
What are the key properties of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile?
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile has a molecular weight of 181.19 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile is sourced from PubChem (CID 66067150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).