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

C14H22BNO3 — CID 172645494

IUPAC3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O
InChIInChI=1S/C14H22BNO3/c1-9(2)11-7-10(8-16-12(11)17)15-18-13(3,4)14(5,6)19-15/h7-9H,1-6H3,(H,16,17)
InChIKeyVANCBSKNDKDGHW-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.80
Rot. Bonds2

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

3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (PubChem CID 172645494) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
PubChem CID172645494
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O
InChIInChI=1S/C14H22BNO3/c1-9(2)11-7-10(8-16-12(11)17)15-18-13(3,4)14(5,6)19-15/h7-9H,1-6H3,(H,16,17)
InChIKeyVANCBSKNDKDGHW-UHFFFAOYSA-N
XLogP1.80
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.80
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
3-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 141330716
propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
CID 133061513
3-(3-methylpyrazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 172644225
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 121232307
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
CID 46871349
6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one
CID 148657062
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
CID 176669343
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 137272926

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (CID 172645494) is 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O.
What is the InChIKey of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The InChIKey is VANCBSKNDKDGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-9(2)11-7-10(8-16-12(11)17)15-18-13(3,4)14(5,6)19-15/h7-9H,1-6H3,(H,16,17).
What are the key properties of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one has a molecular weight of 263.15 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 172645494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).