(3,6-dimethoxypyridazin-4-yl)oxyboronic acid

C6H9BN2O5 — CID 142797904

IUPAC(3,6-dimethoxypyridazin-4-yl)oxyboronic acid
SMILESCOc1cc(OB(O)O)c(OC)nn1
InChIInChI=1S/C6H9BN2O5/c1-12-5-3-4(14-7(10)11)6(13-2)9-8-5/h3,10-11H,1-2H3
InChIKeyNGXCQZSUJJTMFU-UHFFFAOYSA-N
MW199.96 g/mol
LogP-1.16
Rot. Bonds4

About (3,6-dimethoxypyridazin-4-yl)oxyboronic acid

(3,6-dimethoxypyridazin-4-yl)oxyboronic acid (PubChem CID 142797904) has the molecular formula C6H9BN2O5 and a molecular weight of 199.96 g/mol. Its IUPAC name is (3,6-dimethoxypyridazin-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(3,6-dimethoxypyridazin-4-yl)oxyboronic acid
PubChem CID142797904
Molecular FormulaC6H9BN2O5
Molecular Weight199.96 g/mol
Exact Mass200.06
IUPAC Name(3,6-dimethoxypyridazin-4-yl)oxyboronic acid
SMILESCOc1cc(OB(O)O)c(OC)nn1
InChIInChI=1S/C6H9BN2O5/c1-12-5-3-4(14-7(10)11)6(13-2)9-8-5/h3,10-11H,1-2H3
InChIKeyNGXCQZSUJJTMFU-UHFFFAOYSA-N
XLogP-1.16
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.96
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3,6-dimethoxypyridazin-4-yl)oxyboronic acid?
The IUPAC name of (3,6-dimethoxypyridazin-4-yl)oxyboronic acid (CID 142797904) is (3,6-dimethoxypyridazin-4-yl)oxyboronic acid.
What is the SMILES notation for (3,6-dimethoxypyridazin-4-yl)oxyboronic acid?
The canonical SMILES for (3,6-dimethoxypyridazin-4-yl)oxyboronic acid is COc1cc(OB(O)O)c(OC)nn1.
What is the InChIKey of (3,6-dimethoxypyridazin-4-yl)oxyboronic acid?
The InChIKey is NGXCQZSUJJTMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O5/c1-12-5-3-4(14-7(10)11)6(13-2)9-8-5/h3,10-11H,1-2H3.
What are the key properties of (3,6-dimethoxypyridazin-4-yl)oxyboronic acid?
(3,6-dimethoxypyridazin-4-yl)oxyboronic acid has a molecular weight of 199.96 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethoxypyridazin-4-yl)oxyboronic acid is sourced from PubChem (CID 142797904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).