2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile

C13H21N3O2 — CID 106710237

IUPAC2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
SMILESCN1CCN(CCCCC(C)(C)C#N)C(=O)C1=O
InChIInChI=1S/C13H21N3O2/c1-13(2,10-14)6-4-5-7-16-9-8-15(3)11(17)12(16)18/h4-9H2,1-3H3
InChIKeyMSSFMNVRDKDKOM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.01
Rot. Bonds5

About 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile

2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile (PubChem CID 106710237) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
PubChem CID106710237
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
SMILESCN1CCN(CCCCC(C)(C)C#N)C(=O)C1=O
InChIInChI=1S/C13H21N3O2/c1-13(2,10-14)6-4-5-7-16-9-8-15(3)11(17)12(16)18/h4-9H2,1-3H3
InChIKeyMSSFMNVRDKDKOM-UHFFFAOYSA-N
XLogP1.01
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.01
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

2,2-dimethyl-5-(4-methyl-2,3-dioxopiperazin-1-yl)pentanenitrile
CID 65257211
1-(4-aminobutyl)-4-methylpiperazine-2,3-dione
CID 62927891
2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile
CID 106710243
2,2-dimethyl-5-(2-oxopiperidin-1-yl)pentanenitrile
CID 65257372
5-(2,4-dioxoimidazolidin-1-yl)-2,2-dimethylpentanenitrile
CID 65254881
2,2-dimethyl-5-(3-oxomorpholin-4-yl)pentanenitrile
CID 115278486
2,2-dimethyl-4-(2-oxoimidazolidin-1-yl)butanenitrile
CID 130682582
2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
CID 65257593
2,2-dimethyl-6-(3-methyl-4-oxopiperidin-1-yl)hexanenitrile
CID 106710587
5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile
CID 113463112
2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
CID 106709915
2,2-dimethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)hexanenitrile
CID 106710148

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile (CID 106710237) is 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile is CN1CCN(CCCCC(C)(C)C#N)C(=O)C1=O.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile?
The InChIKey is MSSFMNVRDKDKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,10-14)6-4-5-7-16-9-8-15(3)11(17)12(16)18/h4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile?
2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile has a molecular weight of 251.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile is sourced from PubChem (CID 106710237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).