[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid

C12H13BNO2+ — CID 158112302

IUPAC[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H13BNO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h1-9,15-16H,10H2/q+1
InChIKeyZDVCZYOWFPGYDN-UHFFFAOYSA-N
MW214.05 g/mol
LogP-0.30
Rot. Bonds3

About [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid

[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid (PubChem CID 158112302) has the molecular formula C12H13BNO2+ and a molecular weight of 214.05 g/mol. Its IUPAC name is [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
PubChem CID158112302
Molecular FormulaC12H13BNO2+
Molecular Weight214.05 g/mol
Exact Mass214.10
IUPAC Name[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H13BNO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h1-9,15-16H,10H2/q+1
InChIKeyZDVCZYOWFPGYDN-UHFFFAOYSA-N
XLogP-0.30
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 5-0.30
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 [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid?
The IUPAC name of [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid (CID 158112302) is [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid is OB(O)c1ccc(C[n+]2ccccc2)cc1.
What is the InChIKey of [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid?
The InChIKey is ZDVCZYOWFPGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BNO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h1-9,15-16H,10H2/q+1.
What are the key properties of [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid?
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid has a molecular weight of 214.05 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 158112302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).