2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile

C13H18N2O2 — CID 103551844

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-13(4-2,8-14)15-11(16)9-5-6-10(7-9)12(15)17/h9-10H,3-7H2,1-2H3
InChIKeyLBQSBGONVMWNNV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.85
Rot. Bonds3

About 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile (PubChem CID 103551844) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile
PubChem CID103551844
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-13(4-2,8-14)15-11(16)9-5-6-10(7-9)12(15)17/h9-10H,3-7H2,1-2H3
InChIKeyLBQSBGONVMWNNV-UHFFFAOYSA-N
XLogP1.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61121959
3-(1-hydroxy-2-methylbutan-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552302
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
CID 103551858
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
3-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106353562
2-(azepan-1-yl)-2-ethylbutanenitrile
CID 61058557
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552413
3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552317
3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549466
2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile
CID 79687070

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile (CID 103551844) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile is CCC(C#N)(CC)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile?
The InChIKey is LBQSBGONVMWNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-13(4-2,8-14)15-11(16)9-5-6-10(7-9)12(15)17/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile has a molecular weight of 234.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-ethylbutanenitrile is sourced from PubChem (CID 103551844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).