ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

C13H22BNO3 — CID 143817035

IUPACethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCC.CC1(C)OB(c2cc[nH]c(=O)c2)OC1(C)C
InChIInChI=1S/C11H16BNO3.C2H6/c1-10(2)11(3,4)16-12(15-10)8-5-6-13-9(14)7-8;1-2/h5-7H,1-4H3,(H,13,14);1-2H3
InChIKeyCWCTUPLNSAUZKY-UHFFFAOYSA-N
MW251.13 g/mol
LogP1.70
Rot. Bonds1

About ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (PubChem CID 143817035) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Nameethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
PubChem CID143817035
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Nameethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCC.CC1(C)OB(c2cc[nH]c(=O)c2)OC1(C)C
InChIInChI=1S/C11H16BNO3.C2H6/c1-10(2)11(3,4)16-12(15-10)8-5-6-13-9(14)7-8;1-2/h5-7H,1-4H3,(H,13,14);1-2H3
InChIKeyCWCTUPLNSAUZKY-UHFFFAOYSA-N
XLogP1.70
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 51.70
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 ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (CID 143817035) is ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is CC.CC1(C)OB(c2cc[nH]c(=O)c2)OC1(C)C.
What is the InChIKey of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The InChIKey is CWCTUPLNSAUZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3.C2H6/c1-10(2)11(3,4)16-12(15-10)8-5-6-13-9(14)7-8;1-2/h5-7H,1-4H3,(H,13,14);1-2H3.
What are the key properties of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one has a molecular weight of 251.13 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 143817035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).