[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid

C9H15BNO2+ — CID 177101391

IUPAC[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
SMILESCC(C)C[n+]1cccc(B(O)O)c1
InChIInChI=1S/C9H15BNO2/c1-8(2)6-11-5-3-4-9(7-11)10(12)13/h3-5,7-8,12-13H,6H2,1-2H3/q+1
InChIKeyPJECKNCGLGLRQX-UHFFFAOYSA-N
MW180.04 g/mol
LogP-0.69
Rot. Bonds3

About [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid

[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid (PubChem CID 177101391) has the molecular formula C9H15BNO2+ and a molecular weight of 180.04 g/mol. Its IUPAC name is [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
PubChem CID177101391
Molecular FormulaC9H15BNO2+
Molecular Weight180.04 g/mol
Exact Mass180.12
IUPAC Name[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
SMILESCC(C)C[n+]1cccc(B(O)O)c1
InChIInChI=1S/C9H15BNO2/c1-8(2)6-11-5-3-4-9(7-11)10(12)13/h3-5,7-8,12-13H,6H2,1-2H3/q+1
InChIKeyPJECKNCGLGLRQX-UHFFFAOYSA-N
XLogP-0.69
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid?
The IUPAC name of [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid (CID 177101391) is [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid.
What is the SMILES notation for [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid?
The canonical SMILES for [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid is CC(C)C[n+]1cccc(B(O)O)c1.
What is the InChIKey of [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid?
The InChIKey is PJECKNCGLGLRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BNO2/c1-8(2)6-11-5-3-4-9(7-11)10(12)13/h3-5,7-8,12-13H,6H2,1-2H3/q+1.
What are the key properties of [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid?
[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid has a molecular weight of 180.04 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid is sourced from PubChem (CID 177101391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).