3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one

C10H16NO+ — CID 123202284

IUPAC3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one
SMILESCC=CC(C(C)=O)=[N+]1C(C)C1C
InChIInChI=1S/C10H16NO/c1-5-6-10(9(4)12)11-7(2)8(11)3/h5-8H,1-4H3/q+1
InChIKeyNQYYXSKMOUGWGC-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.40
Rot. Bonds2

About 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one

3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one (PubChem CID 123202284) has the molecular formula C10H16NO+ and a molecular weight of 166.24 g/mol. Its IUPAC name is 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one.

Molecular Properties

Compound Name3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one
PubChem CID123202284
Molecular FormulaC10H16NO+
Molecular Weight166.24 g/mol
Exact Mass166.12
IUPAC Name3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one
SMILESCC=CC(C(C)=O)=[N+]1C(C)C1C
InChIInChI=1S/C10H16NO/c1-5-6-10(9(4)12)11-7(2)8(11)3/h5-8H,1-4H3/q+1
InChIKeyNQYYXSKMOUGWGC-UHFFFAOYSA-N
XLogP1.40
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one?
The IUPAC name of 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one (CID 123202284) is 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one.
What is the SMILES notation for 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one?
The canonical SMILES for 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one is CC=CC(C(C)=O)=[N+]1C(C)C1C.
What is the InChIKey of 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one?
The InChIKey is NQYYXSKMOUGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO/c1-5-6-10(9(4)12)11-7(2)8(11)3/h5-8H,1-4H3/q+1.
What are the key properties of 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one?
3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one has a molecular weight of 166.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylaziridin-1-ium-1-ylidene)hex-4-en-2-one is sourced from PubChem (CID 123202284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).