(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid

C10H17BN2O3 — CID 52987701

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccnn1
InChIInChI=1S/C10H17BN2O3/c1-9(2,14)10(3,4)16-11(15)8-6-5-7-12-13-8/h5-7,14-15H,1-4H3
InChIKeyYJTQRJMGDVFADO-UHFFFAOYSA-N
MW224.07 g/mol
LogP-0.27
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid (PubChem CID 52987701) has the molecular formula C10H17BN2O3 and a molecular weight of 224.07 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid
PubChem CID52987701
Molecular FormulaC10H17BN2O3
Molecular Weight224.07 g/mol
Exact Mass224.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccnn1
InChIInChI=1S/C10H17BN2O3/c1-9(2,14)10(3,4)16-11(15)8-6-5-7-12-13-8/h5-7,14-15H,1-4H3
InChIKeyYJTQRJMGDVFADO-UHFFFAOYSA-N
XLogP-0.27
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid (CID 52987701) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid is CC(C)(O)C(C)(C)OB(O)c1cccnn1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid?
The InChIKey is YJTQRJMGDVFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O3/c1-9(2,14)10(3,4)16-11(15)8-6-5-7-12-13-8/h5-7,14-15H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid has a molecular weight of 224.07 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridazin-3-ylborinic acid is sourced from PubChem (CID 52987701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).