2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile

C13H20N2O2 — CID 61124735

IUPAC2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
SMILESCCC1(CC)CC(=O)N(C(C)(C#N)CC)C1=O
InChIInChI=1S/C13H20N2O2/c1-5-12(4,9-14)15-10(16)8-13(6-2,7-3)11(15)17/h5-8H2,1-4H3
InChIKeyZQDRAKTWGWOAQS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.24
Rot. Bonds4

About 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile

2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile (PubChem CID 61124735) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
PubChem CID61124735
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
SMILESCCC1(CC)CC(=O)N(C(C)(C#N)CC)C1=O
InChIInChI=1S/C13H20N2O2/c1-5-12(4,9-14)15-10(16)8-13(6-2,7-3)11(15)17/h5-8H2,1-4H3
InChIKeyZQDRAKTWGWOAQS-UHFFFAOYSA-N
XLogP2.24
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile?
The IUPAC name of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile (CID 61124735) is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile is CCC1(CC)CC(=O)N(C(C)(C#N)CC)C1=O.
What is the InChIKey of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile?
The InChIKey is ZQDRAKTWGWOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-12(4,9-14)15-10(16)8-13(6-2,7-3)11(15)17/h5-8H2,1-4H3.
What are the key properties of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile?
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile has a molecular weight of 236.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile is sourced from PubChem (CID 61124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).