[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid

C10H16BNO3 — CID 57460911

IUPAC[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid
SMILESCC(C)(C)COc1ccc(B(O)O)cn1
InChIInChI=1S/C10H16BNO3/c1-10(2,3)7-15-9-5-4-8(6-12-9)11(13)14/h4-6,13-14H,7H2,1-3H3
InChIKeyIUXSRBSEGSTKAE-UHFFFAOYSA-N
MW209.05 g/mol
LogP0.19
Rot. Bonds3

About [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid

[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid (PubChem CID 57460911) has the molecular formula C10H16BNO3 and a molecular weight of 209.05 g/mol. Its IUPAC name is [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid
PubChem CID57460911
Molecular FormulaC10H16BNO3
Molecular Weight209.05 g/mol
Exact Mass209.12
IUPAC Name[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid
SMILESCC(C)(C)COc1ccc(B(O)O)cn1
InChIInChI=1S/C10H16BNO3/c1-10(2,3)7-15-9-5-4-8(6-12-9)11(13)14/h4-6,13-14H,7H2,1-3H3
InChIKeyIUXSRBSEGSTKAE-UHFFFAOYSA-N
XLogP0.19
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid (CID 57460911) is [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid is CC(C)(C)COc1ccc(B(O)O)cn1.
What is the InChIKey of [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid?
The InChIKey is IUXSRBSEGSTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO3/c1-10(2,3)7-15-9-5-4-8(6-12-9)11(13)14/h4-6,13-14H,7H2,1-3H3.
What are the key properties of [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid?
[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid has a molecular weight of 209.05 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 57460911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).