[6-(dimethoxymethyl)-3-pyridinyl]boronic acid

C8H12BNO4 — CID 130141860

IUPAC[6-(dimethoxymethyl)-3-pyridinyl]boronic acid
SMILESCOC(OC)c1ccc(B(O)O)cn1
InChIInChI=1S/C8H12BNO4/c1-13-8(14-2)7-4-3-6(5-10-7)9(11)12/h3-5,8,11-12H,1-2H3
InChIKeyIVBJEUCQHNJVFC-UHFFFAOYSA-N
MW197.00 g/mol
LogP-0.95
Rot. Bonds4

About [6-(dimethoxymethyl)-3-pyridinyl]boronic acid

[6-(dimethoxymethyl)-3-pyridinyl]boronic acid (PubChem CID 130141860) has the molecular formula C8H12BNO4 and a molecular weight of 197.00 g/mol. Its IUPAC name is [6-(dimethoxymethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(dimethoxymethyl)-3-pyridinyl]boronic acid
PubChem CID130141860
Molecular FormulaC8H12BNO4
Molecular Weight197.00 g/mol
Exact Mass197.09
IUPAC Name[6-(dimethoxymethyl)-3-pyridinyl]boronic acid
SMILESCOC(OC)c1ccc(B(O)O)cn1
InChIInChI=1S/C8H12BNO4/c1-13-8(14-2)7-4-3-6(5-10-7)9(11)12/h3-5,8,11-12H,1-2H3
InChIKeyIVBJEUCQHNJVFC-UHFFFAOYSA-N
XLogP-0.95
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethoxymethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(dimethoxymethyl)-3-pyridinyl]boronic acid (CID 130141860) is [6-(dimethoxymethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(dimethoxymethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(dimethoxymethyl)-3-pyridinyl]boronic acid is COC(OC)c1ccc(B(O)O)cn1.
What is the InChIKey of [6-(dimethoxymethyl)-3-pyridinyl]boronic acid?
The InChIKey is IVBJEUCQHNJVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO4/c1-13-8(14-2)7-4-3-6(5-10-7)9(11)12/h3-5,8,11-12H,1-2H3.
What are the key properties of [6-(dimethoxymethyl)-3-pyridinyl]boronic acid?
[6-(dimethoxymethyl)-3-pyridinyl]boronic acid has a molecular weight of 197.00 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethoxymethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 130141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).