1,1-diethylaziridin-1-ium-2-one

C6H12NO+ — CID 22960468

IUPAC1,1-diethylaziridin-1-ium-2-one
SMILESCC[N+]1(CC)CC1=O
InChIInChI=1S/C6H12NO/c1-3-7(4-2)5-6(7)8/h3-5H2,1-2H3/q+1
InChIKeyGWNYFLTZWYWTAH-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.38
Rot. Bonds2

About 1,1-diethylaziridin-1-ium-2-one

1,1-diethylaziridin-1-ium-2-one (PubChem CID 22960468) has the molecular formula C6H12NO+ and a molecular weight of 114.17 g/mol. Its IUPAC name is 1,1-diethylaziridin-1-ium-2-one.

Molecular Properties

Compound Name1,1-diethylaziridin-1-ium-2-one
PubChem CID22960468
Molecular FormulaC6H12NO+
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Name1,1-diethylaziridin-1-ium-2-one
SMILESCC[N+]1(CC)CC1=O
InChIInChI=1S/C6H12NO/c1-3-7(4-2)5-6(7)8/h3-5H2,1-2H3/q+1
InChIKeyGWNYFLTZWYWTAH-UHFFFAOYSA-N
XLogP0.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Acetylethylenimine
CID 9994
N-propanoylaziridine
CID 53877022
N-acetylaziridinone
CID 59943495
Ethylacetimide
CID 129657019
N-acetylethylenimine-d3
CID 129808396
1-Methylaziridin-2-one
CID 20298657
1-tert-Butylaziridin-2-one
CID 21018614
1,1-Di(propan-2-yl)aziridin-1-ium-2-one
CID 22960469
1-Butan-2-ylaziridin-2-one
CID 23556405
1-Ethylaziridin-2-one
CID 58931896
1-Ethyl-1-methylaziridin-1-ium-2-one
CID 59698496
1-(Aziridin-1-yl)ethanone;ethane
CID 123634674

Frequently Asked Questions

What is the IUPAC name of 1,1-diethylaziridin-1-ium-2-one?
The IUPAC name of 1,1-diethylaziridin-1-ium-2-one (CID 22960468) is 1,1-diethylaziridin-1-ium-2-one.
What is the SMILES notation for 1,1-diethylaziridin-1-ium-2-one?
The canonical SMILES for 1,1-diethylaziridin-1-ium-2-one is CC[N+]1(CC)CC1=O.
What is the InChIKey of 1,1-diethylaziridin-1-ium-2-one?
The InChIKey is GWNYFLTZWYWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO/c1-3-7(4-2)5-6(7)8/h3-5H2,1-2H3/q+1.
What are the key properties of 1,1-diethylaziridin-1-ium-2-one?
1,1-diethylaziridin-1-ium-2-one has a molecular weight of 114.17 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylaziridin-1-ium-2-one is sourced from PubChem (CID 22960468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).