5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one

C15H21FNO+ — CID 91563292

IUPAC5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one
SMILESC=C(C)C(F)(CC1=C[N+](C)(C)C(=O)C=C1)C(=C)C
InChIInChI=1S/C15H21FNO/c1-11(2)15(16,12(3)4)9-13-7-8-14(18)17(5,6)10-13/h7-8,10H,1,3,9H2,2,4-6H3/q+1
InChIKeyGFULGOCDONSTMC-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.29
Rot. Bonds4

About 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one

5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one (PubChem CID 91563292) has the molecular formula C15H21FNO+ and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one.

Molecular Properties

Compound Name5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one
PubChem CID91563292
Molecular FormulaC15H21FNO+
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one
SMILESC=C(C)C(F)(CC1=C[N+](C)(C)C(=O)C=C1)C(=C)C
InChIInChI=1S/C15H21FNO/c1-11(2)15(16,12(3)4)9-13-7-8-14(18)17(5,6)10-13/h7-8,10H,1,3,9H2,2,4-6H3/q+1
InChIKeyGFULGOCDONSTMC-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one with MolForge

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Related Compounds

5-Propan-2-yl-1-(trifluoromethyl)pyridin-2-one
CID 58450097
5-Tert-butyl-1-(1-fluoroethyl)pyridin-2-one
CID 89639557
5-Tert-butyl-1-(difluoromethyl)pyridin-2-one
CID 89639704
1-(Difluoromethyl)-5-ethylpyridin-2-one
CID 89642072
5-Tert-butyl-1-(trifluoromethyl)pyridin-2-one
CID 89697438
4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one
CID 91011503
1-(Fluoromethyl)-5-methylpyridin-2-one
CID 122579453
1-(Difluoromethyl)-5-prop-1-en-2-ylpyridin-2-one
CID 123911900
1-Methyl-5-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 138551283
1-(Difluoromethyl)-5-propan-2-ylpyridin-2-one
CID 139483427
4-(Difluoromethyl)-1-methyl-5-propan-2-ylpyridin-2-one
CID 141654418
1-Methyl-5-(2,2,2-trifluoroethyl)pyridin-2-one
CID 143318225

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one?
The IUPAC name of 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one (CID 91563292) is 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one.
What is the SMILES notation for 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one?
The canonical SMILES for 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one is C=C(C)C(F)(CC1=C[N+](C)(C)C(=O)C=C1)C(=C)C.
What is the InChIKey of 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one?
The InChIKey is GFULGOCDONSTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FNO/c1-11(2)15(16,12(3)4)9-13-7-8-14(18)17(5,6)10-13/h7-8,10H,1,3,9H2,2,4-6H3/q+1.
What are the key properties of 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one?
5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-methyl-2-prop-1-en-2-ylbut-3-enyl)-1,1-dimethylpyridin-1-ium-2-one is sourced from PubChem (CID 91563292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).