5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile

C13H21N3O2 — CID 66076098

IUPAC5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C13H21N3O2/c1-12(2,9-14)6-5-7-16-8-10(17)15-11(18)13(16,3)4/h5-8H2,1-4H3,(H,15,17,18)
InChIKeyLXGJJTPDWWZBJA-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.05
Rot. Bonds4

About 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile

5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 66076098) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID66076098
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C13H21N3O2/c1-12(2,9-14)6-5-7-16-8-10(17)15-11(18)13(16,3)4/h5-8H2,1-4H3,(H,15,17,18)
InChIKeyLXGJJTPDWWZBJA-UHFFFAOYSA-N
XLogP1.05
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile (CID 66076098) is 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is LXGJJTPDWWZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2,9-14)6-5-7-16-8-10(17)15-11(18)13(16,3)4/h5-8H2,1-4H3,(H,15,17,18).
What are the key properties of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile?
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 251.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66076098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).