4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one

C7H9BrN2O3 — CID 11615745

IUPAC4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
SMILESCOc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3/c1-13-5-4-9-10(2-3-11)7(12)6(5)8/h4,11H,2-3H2,1H3
InChIKeyQZIYTKGQXAWWCE-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.01
Rot. Bonds3

About 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one (PubChem CID 11615745) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
PubChem CID11615745
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
SMILESCOc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3/c1-13-5-4-9-10(2-3-11)7(12)6(5)8/h4,11H,2-3H2,1H3
InChIKeyQZIYTKGQXAWWCE-UHFFFAOYSA-N
XLogP0.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one (CID 11615745) is 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one is COc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The InChIKey is QZIYTKGQXAWWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c1-13-5-4-9-10(2-3-11)7(12)6(5)8/h4,11H,2-3H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one has a molecular weight of 249.06 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one is sourced from PubChem (CID 11615745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).