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

C12H18BNO3 — CID 71303008

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O
InChIInChI=1S/C12H18BNO3/c1-8-6-9(7-14-10(8)15)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3,(H,14,15)
InChIKeyNCZIPGWSTUWBHO-UHFFFAOYSA-N
MW235.09 g/mol
LogP0.98
Rot. Bonds1

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

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (PubChem CID 71303008) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
PubChem CID71303008
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O
InChIInChI=1S/C12H18BNO3/c1-8-6-9(7-14-10(8)15)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3,(H,14,15)
InChIKeyNCZIPGWSTUWBHO-UHFFFAOYSA-N
XLogP0.98
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 172645494
3-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 141330716
3-(3-methylpyrazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 172644225
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 121232307
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
CID 133061513
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (CID 71303008) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is Cc1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The InChIKey is NCZIPGWSTUWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-8-6-9(7-14-10(8)15)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3,(H,14,15).
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one has a molecular weight of 235.09 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 71303008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).