5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one

C13H18BNO3 — CID 74789121

IUPAC5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
SMILESCC1(C)OB(/C=C/c2ccc(=O)[nH]c2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)8-7-10-5-6-11(16)15-9-10/h5-9H,1-4H3,(H,15,16)/b8-7+
InChIKeySXWYKJUMUVJCGY-BQYQJAHWSA-N
MW247.10 g/mol
LogP2.02
Rot. Bonds2

About 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one

5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one (PubChem CID 74789121) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
PubChem CID74789121
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC Name5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
SMILESCC1(C)OB(/C=C/c2ccc(=O)[nH]c2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)8-7-10-5-6-11(16)15-9-10/h5-9H,1-4H3,(H,15,16)/b8-7+
InChIKeySXWYKJUMUVJCGY-BQYQJAHWSA-N
XLogP2.02
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one (CID 74789121) is 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one is CC1(C)OB(/C=C/c2ccc(=O)[nH]c2)OC1(C)C.
What is the InChIKey of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one?
The InChIKey is SXWYKJUMUVJCGY-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)8-7-10-5-6-11(16)15-9-10/h5-9H,1-4H3,(H,15,16)/b8-7+.
What are the key properties of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one?
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one has a molecular weight of 247.10 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 74789121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).