pyridazin-4-ylboronic acid

C4H5BN2O2 — CID 53435584

IUPACpyridazin-4-ylboronic acid
SMILESOB(O)c1ccnnc1
InChIInChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-7-3-4/h1-3,8-9H
InChIKeyNQXJHSSQBZKCLJ-UHFFFAOYSA-N
MW123.91 g/mol
LogP-1.84
Rot. Bonds1

About pyridazin-4-ylboronic acid

pyridazin-4-ylboronic acid (PubChem CID 53435584) has the molecular formula C4H5BN2O2 and a molecular weight of 123.91 g/mol. Its IUPAC name is pyridazin-4-ylboronic acid.

Molecular Properties

Compound Namepyridazin-4-ylboronic acid
PubChem CID53435584
Molecular FormulaC4H5BN2O2
Molecular Weight123.91 g/mol
Exact Mass124.04
IUPAC Namepyridazin-4-ylboronic acid
SMILESOB(O)c1ccnnc1
InChIInChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-7-3-4/h1-3,8-9H
InChIKeyNQXJHSSQBZKCLJ-UHFFFAOYSA-N
XLogP-1.84
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.91
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyridazine
CID 9259
4-Methylpyridazine
CID 136882
Pyridazine 1-oxide
CID 137016
3-(Tributylstannanyl)pyridazine
CID 2763260
4-(Tributylstannyl)pyridazine
CID 6409733
3-Iodopyridazine
CID 11298682
3-Fluoropyridazine
CID 18987697
3,5-Diiodopyridazine
CID 17753141
3,5-Difluoropyridazine
CID 21614698
Pyridazine hydrochloride
CID 18954716
Difluorodiazine
CID 22218742
Trimethyl(pyridazin-4-yl)germane
CID 85744597

Frequently Asked Questions

What is the IUPAC name of pyridazin-4-ylboronic acid?
The IUPAC name of pyridazin-4-ylboronic acid (CID 53435584) is pyridazin-4-ylboronic acid.
What is the SMILES notation for pyridazin-4-ylboronic acid?
The canonical SMILES for pyridazin-4-ylboronic acid is OB(O)c1ccnnc1.
What is the InChIKey of pyridazin-4-ylboronic acid?
The InChIKey is NQXJHSSQBZKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-7-3-4/h1-3,8-9H.
What are the key properties of pyridazin-4-ylboronic acid?
pyridazin-4-ylboronic acid has a molecular weight of 123.91 g/mol, XLogP of -1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-ylboronic acid is sourced from PubChem (CID 53435584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).