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

C13H22N2O — CID 106710243

IUPAC2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile
SMILESCC1CC(=O)N(CCCCC(C)(C)C#N)C1
InChIInChI=1S/C13H22N2O/c1-11-8-12(16)15(9-11)7-5-4-6-13(2,3)10-14/h11H,4-9H2,1-3H3
InChIKeyWMENRDSMXKCOFX-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.57
Rot. Bonds5

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

2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile (PubChem CID 106710243) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile
PubChem CID106710243
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile
SMILESCC1CC(=O)N(CCCCC(C)(C)C#N)C1
InChIInChI=1S/C13H22N2O/c1-11-8-12(16)15(9-11)7-5-4-6-13(2,3)10-14/h11H,4-9H2,1-3H3
InChIKeyWMENRDSMXKCOFX-UHFFFAOYSA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobutyl)-4-methylpyrrolidin-2-one
CID 63103884
4-methyl-1-(9-sulfanylnonyl)pyrrolidin-2-one
CID 105344613
1-(5-hydroxyhexyl)-4-methylpyrrolidin-2-one
CID 63101369
2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
CID 106710237
2,2-dimethyl-6-(3-methyl-4-oxopiperidin-1-yl)hexanenitrile
CID 106710587
2,2-dimethyl-5-(2-oxopiperidin-1-yl)pentanenitrile
CID 65257372
1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 63100627
(4R)-1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 170372384
2,2-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)butanethioamide
CID 65248712
ethane;4-methyl-1-(3-oxobutyl)pyrrolidin-2-one
CID 168988048
2,2-dimethyl-5-(4-methyl-2,3-dioxopiperazin-1-yl)pentanenitrile
CID 65257211
5-(2,4-dioxoimidazolidin-1-yl)-2,2-dimethylpentanenitrile
CID 65254881

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile (CID 106710243) is 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile is CC1CC(=O)N(CCCCC(C)(C)C#N)C1.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile?
The InChIKey is WMENRDSMXKCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-8-12(16)15(9-11)7-5-4-6-13(2,3)10-14/h11H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile?
2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile is sourced from PubChem (CID 106710243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).