5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

C11H15BNO3+ — CID 86718506

IUPAC5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILES[CH2+]C1(C)OB(c2ccc(=O)[nH]c2)OC1(C)C
InChIInChI=1S/C11H14BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(14)13-7-8/h5-7H,1H2,2-4H3/p+1
InChIKeyIJYPIAPANGJRTA-UHFFFAOYSA-O
MW220.06 g/mol
LogP0.49
Rot. Bonds1

About 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (PubChem CID 86718506) has the molecular formula C11H15BNO3+ and a molecular weight of 220.06 g/mol. Its IUPAC name is 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
PubChem CID86718506
Molecular FormulaC11H15BNO3+
Molecular Weight220.06 g/mol
Exact Mass220.11
IUPAC Name5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILES[CH2+]C1(C)OB(c2ccc(=O)[nH]c2)OC1(C)C
InChIInChI=1S/C11H14BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(14)13-7-8/h5-7H,1H2,2-4H3/p+1
InChIKeyIJYPIAPANGJRTA-UHFFFAOYSA-O
XLogP0.49
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.06
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (CID 86718506) is 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is [CH2+]C1(C)OB(c2ccc(=O)[nH]c2)OC1(C)C.
What is the InChIKey of 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The InChIKey is IJYPIAPANGJRTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(14)13-7-8/h5-7H,1H2,2-4H3/p+1.
What are the key properties of 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one has a molecular weight of 220.06 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 86718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).