[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid

C14H16B2N2O6 — CID 70960856

IUPAC[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCC=CCOc2cncc(B(O)O)c2)c1
InChIInChI=1S/C14H16B2N2O6/c19-15(20)11-5-13(9-17-7-11)23-3-1-2-4-24-14-6-12(16(21)22)8-18-10-14/h1-2,5-10,19-22H,3-4H2
InChIKeyXCFJLIGGJVEEQN-UHFFFAOYSA-N
MW329.91 g/mol
LogP-2.15
Rot. Bonds8

About [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid

[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid (PubChem CID 70960856) has the molecular formula C14H16B2N2O6 and a molecular weight of 329.91 g/mol. Its IUPAC name is [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid
PubChem CID70960856
Molecular FormulaC14H16B2N2O6
Molecular Weight329.91 g/mol
Exact Mass330.12
IUPAC Name[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCC=CCOc2cncc(B(O)O)c2)c1
InChIInChI=1S/C14H16B2N2O6/c19-15(20)11-5-13(9-17-7-11)23-3-1-2-4-24-14-6-12(16(21)22)8-18-10-14/h1-2,5-10,19-22H,3-4H2
InChIKeyXCFJLIGGJVEEQN-UHFFFAOYSA-N
XLogP-2.15
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.91
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid (CID 70960856) is [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid is OB(O)c1cncc(OCC=CCOc2cncc(B(O)O)c2)c1.
What is the InChIKey of [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid?
The InChIKey is XCFJLIGGJVEEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16B2N2O6/c19-15(20)11-5-13(9-17-7-11)23-3-1-2-4-24-14-6-12(16(21)22)8-18-10-14/h1-2,5-10,19-22H,3-4H2.
What are the key properties of [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid?
[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid has a molecular weight of 329.91 g/mol, XLogP of -2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 70960856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).