4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one

C7H9FN2O — CID 89446390

IUPAC4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one
SMILESC#CC1C(F)N(C)C(=O)N1C
InChIInChI=1S/C7H9FN2O/c1-4-5-6(8)10(3)7(11)9(5)2/h1,5-6H,2-3H3
InChIKeyLOFXEEWMVKUVTD-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.28
Rot. Bonds

About 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one

4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one (PubChem CID 89446390) has the molecular formula C7H9FN2O and a molecular weight of 156.16 g/mol. Its IUPAC name is 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one
PubChem CID89446390
Molecular FormulaC7H9FN2O
Molecular Weight156.16 g/mol
Exact Mass156.07
IUPAC Name4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one
SMILESC#CC1C(F)N(C)C(=O)N1C
InChIInChI=1S/C7H9FN2O/c1-4-5-6(8)10(3)7(11)9(5)2/h1,5-6H,2-3H3
InChIKeyLOFXEEWMVKUVTD-UHFFFAOYSA-N
XLogP0.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one?
The IUPAC name of 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one (CID 89446390) is 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one.
What is the SMILES notation for 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one?
The canonical SMILES for 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one is C#CC1C(F)N(C)C(=O)N1C.
What is the InChIKey of 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one?
The InChIKey is LOFXEEWMVKUVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O/c1-4-5-6(8)10(3)7(11)9(5)2/h1,5-6H,2-3H3.
What are the key properties of 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one?
4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one has a molecular weight of 156.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-fluoro-1,3-dimethylimidazolidin-2-one is sourced from PubChem (CID 89446390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).