4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one

C7H7BrN2O3 — CID 54699369

IUPAC4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one
SMILESCC(=O)Cn1ncc(O)c(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c1-4(11)3-10-7(13)6(8)5(12)2-9-10/h2,12H,3H2,1H3
InChIKeyKPQSHUBIIUWMJT-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.30
Rot. Bonds2

About 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one

4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one (PubChem CID 54699369) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one
PubChem CID54699369
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one
SMILESCC(=O)Cn1ncc(O)c(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c1-4(11)3-10-7(13)6(8)5(12)2-9-10/h2,12H,3H2,1H3
InChIKeyKPQSHUBIIUWMJT-UHFFFAOYSA-N
XLogP0.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one (CID 54699369) is 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one is CC(=O)Cn1ncc(O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one?
The InChIKey is KPQSHUBIIUWMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-4(11)3-10-7(13)6(8)5(12)2-9-10/h2,12H,3H2,1H3.
What are the key properties of 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one?
4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one has a molecular weight of 247.05 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one is sourced from PubChem (CID 54699369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).