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

C12H18BNO3 — CID 45480194

IUPAC1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O
InChIInChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9/h6-8H,1-5H3
InChIKeyIJUNZKOKAXJGRQ-UHFFFAOYSA-N
MW235.09 g/mol
LogP0.68
Rot. Bonds1

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

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 45480194) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID45480194
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O
InChIInChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9/h6-8H,1-5H3
InChIKeyIJUNZKOKAXJGRQ-UHFFFAOYSA-N
XLogP0.68
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 45480194) is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.
What is the InChIKey of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is IJUNZKOKAXJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9/h6-8H,1-5H3.
What are the key properties of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 235.09 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 45480194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).