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

C13H20BNO3 — CID 123893605

IUPAC1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCCn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O
InChIInChI=1S/C13H20BNO3/c1-6-15-8-7-10(9-11(15)16)14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3
InChIKeyAOPWBWVXKOLSBR-UHFFFAOYSA-N
MW249.12 g/mol
LogP1.17
Rot. Bonds2

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

1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 123893605) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID123893605
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCCn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O
InChIInChI=1S/C13H20BNO3/c1-6-15-8-7-10(9-11(15)16)14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3
InChIKeyAOPWBWVXKOLSBR-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 51.17
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-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 123893605) is 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CCn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O.
What is the InChIKey of 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is AOPWBWVXKOLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-6-15-8-7-10(9-11(15)16)14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3.
What are the key properties of 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 249.12 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 123893605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).