2-pyridin-3-ylethynylboronic acid

C7H6BNO2 — CID 57416299

IUPAC2-pyridin-3-ylethynylboronic acid
SMILESOB(O)C#Cc1cccnc1
InChIInChI=1S/C7H6BNO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6,10-11H
InChIKeyNJUPKURMXHOQRY-UHFFFAOYSA-N
MW146.94 g/mol
LogP-0.55
Rot. Bonds

About 2-pyridin-3-ylethynylboronic acid

2-pyridin-3-ylethynylboronic acid (PubChem CID 57416299) has the molecular formula C7H6BNO2 and a molecular weight of 146.94 g/mol. Its IUPAC name is 2-pyridin-3-ylethynylboronic acid.

Molecular Properties

Compound Name2-pyridin-3-ylethynylboronic acid
PubChem CID57416299
Molecular FormulaC7H6BNO2
Molecular Weight146.94 g/mol
Exact Mass147.05
IUPAC Name2-pyridin-3-ylethynylboronic acid
SMILESOB(O)C#Cc1cccnc1
InChIInChI=1S/C7H6BNO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6,10-11H
InChIKeyNJUPKURMXHOQRY-UHFFFAOYSA-N
XLogP-0.55
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.94
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
4-pyridin-3-ylbut-3-yn-2-ol
CID 11147806
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
5-pyridin-3-ylpent-4-yn-1-ol
CID 10797061
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-(2-pyridin-3-ylethynyl)cyclobutan-1-ol
CID 125478076
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
2-(2-pyridin-3-ylethynyl)benzaldehyde
CID 163461289
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112
ethane;3-ethynylpyridine
CID 143766952

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethynylboronic acid?
The IUPAC name of 2-pyridin-3-ylethynylboronic acid (CID 57416299) is 2-pyridin-3-ylethynylboronic acid.
What is the SMILES notation for 2-pyridin-3-ylethynylboronic acid?
The canonical SMILES for 2-pyridin-3-ylethynylboronic acid is OB(O)C#Cc1cccnc1.
What is the InChIKey of 2-pyridin-3-ylethynylboronic acid?
The InChIKey is NJUPKURMXHOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6,10-11H.
What are the key properties of 2-pyridin-3-ylethynylboronic acid?
2-pyridin-3-ylethynylboronic acid has a molecular weight of 146.94 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethynylboronic acid is sourced from PubChem (CID 57416299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).