[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid

C14H16BNO3 — CID 79260598

IUPAC[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
SMILESCc1cccc(COc2ccc(B(O)O)cc2C)n1
InChIInChI=1S/C14H16BNO3/c1-10-8-12(15(17)18)6-7-14(10)19-9-13-5-3-4-11(2)16-13/h3-8,17-18H,9H2,1-2H3
InChIKeyJQXKZXRCOLYOOX-UHFFFAOYSA-N
MW257.10 g/mol
LogP0.96
Rot. Bonds4

About [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid

[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid (PubChem CID 79260598) has the molecular formula C14H16BNO3 and a molecular weight of 257.10 g/mol. Its IUPAC name is [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
PubChem CID79260598
Molecular FormulaC14H16BNO3
Molecular Weight257.10 g/mol
Exact Mass257.12
IUPAC Name[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
SMILESCc1cccc(COc2ccc(B(O)O)cc2C)n1
InChIInChI=1S/C14H16BNO3/c1-10-8-12(15(17)18)6-7-14(10)19-9-13-5-3-4-11(2)16-13/h3-8,17-18H,9H2,1-2H3
InChIKeyJQXKZXRCOLYOOX-UHFFFAOYSA-N
XLogP0.96
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 50.96
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 [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid?
The IUPAC name of [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid (CID 79260598) is [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid is Cc1cccc(COc2ccc(B(O)O)cc2C)n1.
What is the InChIKey of [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid?
The InChIKey is JQXKZXRCOLYOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO3/c1-10-8-12(15(17)18)6-7-14(10)19-9-13-5-3-4-11(2)16-13/h3-8,17-18H,9H2,1-2H3.
What are the key properties of [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid?
[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid has a molecular weight of 257.10 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 79260598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).