5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile

C12H19N3O2 — CID 113463112

IUPAC5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile
SMILESCCCN1CCN(CCCCC#N)C(=O)C1=O
InChIInChI=1S/C12H19N3O2/c1-2-7-14-9-10-15(12(17)11(14)16)8-5-3-4-6-13/h2-5,7-10H2,1H3
InChIKeyIUELMYCCUZWOGL-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.76
Rot. Bonds6

About 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile

5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile (PubChem CID 113463112) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile
PubChem CID113463112
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile
SMILESCCCN1CCN(CCCCC#N)C(=O)C1=O
InChIInChI=1S/C12H19N3O2/c1-2-7-14-9-10-15(12(17)11(14)16)8-5-3-4-6-13/h2-5,7-10H2,1H3
InChIKeyIUELMYCCUZWOGL-UHFFFAOYSA-N
XLogP0.76
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
CID 106710237
1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
CID 105344534
5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile
CID 63800672
1,3-dioctylimidazolidin-2-one
CID 19987667
3-(3-ethyl-2-oxoimidazolidin-1-yl)propanenitrile
CID 139841119
5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile
CID 65362229
2,2-dimethyl-5-(4-methyl-2,3-dioxopiperazin-1-yl)pentanenitrile
CID 65257211
1,3-dibutylimidazolidin-2-one
CID 20887
1-(4-aminobutyl)-4-methylpiperazine-2,3-dione
CID 62927891
5-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)pentanenitrile
CID 60673570
5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83056574

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile?
The IUPAC name of 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile (CID 113463112) is 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile?
The canonical SMILES for 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile is CCCN1CCN(CCCCC#N)C(=O)C1=O.
What is the InChIKey of 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile?
The InChIKey is IUELMYCCUZWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-7-14-9-10-15(12(17)11(14)16)8-5-3-4-6-13/h2-5,7-10H2,1H3.
What are the key properties of 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile?
5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile has a molecular weight of 237.30 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile is sourced from PubChem (CID 113463112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).