[6-(2-methylpropyl)-3-pyridinyl]boronic acid

C9H14BNO2 — CID 131699513

IUPAC[6-(2-methylpropyl)-3-pyridinyl]boronic acid
SMILESCC(C)Cc1ccc(B(O)O)cn1
InChIInChI=1S/C9H14BNO2/c1-7(2)5-9-4-3-8(6-11-9)10(12)13/h3-4,6-7,12-13H,5H2,1-2H3
InChIKeyATRWMVRMWAZAOO-UHFFFAOYSA-N
MW179.03 g/mol
LogP-0.04
Rot. Bonds3

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

[6-(2-methylpropyl)-3-pyridinyl]boronic acid (PubChem CID 131699513) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is [6-(2-methylpropyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(2-methylpropyl)-3-pyridinyl]boronic acid
PubChem CID131699513
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name[6-(2-methylpropyl)-3-pyridinyl]boronic acid
SMILESCC(C)Cc1ccc(B(O)O)cn1
InChIInChI=1S/C9H14BNO2/c1-7(2)5-9-4-3-8(6-11-9)10(12)13/h3-4,6-7,12-13H,5H2,1-2H3
InChIKeyATRWMVRMWAZAOO-UHFFFAOYSA-N
XLogP-0.04
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylpropyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(2-methylpropyl)-3-pyridinyl]boronic acid (CID 131699513) is [6-(2-methylpropyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(2-methylpropyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(2-methylpropyl)-3-pyridinyl]boronic acid is CC(C)Cc1ccc(B(O)O)cn1.
What is the InChIKey of [6-(2-methylpropyl)-3-pyridinyl]boronic acid?
The InChIKey is ATRWMVRMWAZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-7(2)5-9-4-3-8(6-11-9)10(12)13/h3-4,6-7,12-13H,5H2,1-2H3.
What are the key properties of [6-(2-methylpropyl)-3-pyridinyl]boronic acid?
[6-(2-methylpropyl)-3-pyridinyl]boronic acid has a molecular weight of 179.03 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpropyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 131699513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).