[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid

C12H10B2N2O4 — CID 50901462

IUPAC[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(C#Cc2ccc(B(O)O)cn2)nc1
InChIInChI=1S/C12H10B2N2O4/c17-13(18)9-1-3-11(15-7-9)5-6-12-4-2-10(8-16-12)14(19)20/h1-4,7-8,17-20H
InChIKeyDKZGCFCUWSSSGV-UHFFFAOYSA-N
MW267.85 g/mol
LogP-2.76
Rot. Bonds2

About [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid

[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid (PubChem CID 50901462) has the molecular formula C12H10B2N2O4 and a molecular weight of 267.85 g/mol. Its IUPAC name is [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid
PubChem CID50901462
Molecular FormulaC12H10B2N2O4
Molecular Weight267.85 g/mol
Exact Mass268.08
IUPAC Name[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(C#Cc2ccc(B(O)O)cn2)nc1
InChIInChI=1S/C12H10B2N2O4/c17-13(18)9-1-3-11(15-7-9)5-6-12-4-2-10(8-16-12)14(19)20/h1-4,7-8,17-20H
InChIKeyDKZGCFCUWSSSGV-UHFFFAOYSA-N
XLogP-2.76
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.85
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid (CID 50901462) is [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid is OB(O)c1ccc(C#Cc2ccc(B(O)O)cn2)nc1.
What is the InChIKey of [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid?
The InChIKey is DKZGCFCUWSSSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10B2N2O4/c17-13(18)9-1-3-11(15-7-9)5-6-12-4-2-10(8-16-12)14(19)20/h1-4,7-8,17-20H.
What are the key properties of [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid?
[6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid has a molecular weight of 267.85 g/mol, XLogP of -2.76, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(5-borono-2-pyridinyl)ethynyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 50901462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).