(2-phenylmethoxy-3-pyridinyl)boronic acid

C12H12BNO3 — CID 44755161

IUPAC(2-phenylmethoxy-3-pyridinyl)boronic acid
SMILESOB(O)c1cccnc1OCc1ccccc1
InChIInChI=1S/C12H12BNO3/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2
InChIKeyYTIGWZQYGHOXOB-UHFFFAOYSA-N
MW229.04 g/mol
LogP0.34
Rot. Bonds4

About (2-phenylmethoxy-3-pyridinyl)boronic acid

(2-phenylmethoxy-3-pyridinyl)boronic acid (PubChem CID 44755161) has the molecular formula C12H12BNO3 and a molecular weight of 229.04 g/mol. Its IUPAC name is (2-phenylmethoxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-phenylmethoxy-3-pyridinyl)boronic acid
PubChem CID44755161
Molecular FormulaC12H12BNO3
Molecular Weight229.04 g/mol
Exact Mass229.09
IUPAC Name(2-phenylmethoxy-3-pyridinyl)boronic acid
SMILESOB(O)c1cccnc1OCc1ccccc1
InChIInChI=1S/C12H12BNO3/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2
InChIKeyYTIGWZQYGHOXOB-UHFFFAOYSA-N
XLogP0.34
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 50.34
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 (2-phenylmethoxy-3-pyridinyl)boronic acid?
The IUPAC name of (2-phenylmethoxy-3-pyridinyl)boronic acid (CID 44755161) is (2-phenylmethoxy-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-phenylmethoxy-3-pyridinyl)boronic acid?
The canonical SMILES for (2-phenylmethoxy-3-pyridinyl)boronic acid is OB(O)c1cccnc1OCc1ccccc1.
What is the InChIKey of (2-phenylmethoxy-3-pyridinyl)boronic acid?
The InChIKey is YTIGWZQYGHOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO3/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2.
What are the key properties of (2-phenylmethoxy-3-pyridinyl)boronic acid?
(2-phenylmethoxy-3-pyridinyl)boronic acid has a molecular weight of 229.04 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylmethoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 44755161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).