3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde

C13H18BNO4 — CID 165341017

IUPAC3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
SMILESCC1(C)OB(c2ccc(CO)c(C=O)n2)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)11-6-5-9(7-16)10(8-17)15-11/h5-6,8,16H,7H2,1-4H3
InChIKeyHWPUIIFUGDSKAI-UHFFFAOYSA-N
MW263.10 g/mol
LogP0.69
Rot. Bonds3

About 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde

3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde (PubChem CID 165341017) has the molecular formula C13H18BNO4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
PubChem CID165341017
Molecular FormulaC13H18BNO4
Molecular Weight263.10 g/mol
Exact Mass263.13
IUPAC Name3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
SMILESCC1(C)OB(c2ccc(CO)c(C=O)n2)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)11-6-5-9(7-16)10(8-17)15-11/h5-6,8,16H,7H2,1-4H3
InChIKeyHWPUIIFUGDSKAI-UHFFFAOYSA-N
XLogP0.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde (CID 165341017) is 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde is CC1(C)OB(c2ccc(CO)c(C=O)n2)OC1(C)C.
What is the InChIKey of 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde?
The InChIKey is HWPUIIFUGDSKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)11-6-5-9(7-16)10(8-17)15-11/h5-6,8,16H,7H2,1-4H3.
What are the key properties of 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde?
3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde has a molecular weight of 263.10 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 165341017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).