4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one

C8H11ClN2O3 — CID 54683708

IUPAC4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one
SMILESO=c1c(Cl)c(O)cnn1CCCCO
InChIInChI=1S/C8H11ClN2O3/c9-7-6(13)5-10-11(8(7)14)3-1-2-4-12/h5,12-13H,1-4H2
InChIKeyBLMVHYPWPGQSCN-UHFFFAOYSA-N
MW218.64 g/mol
LogP0.37
Rot. Bonds4

About 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one

4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one (PubChem CID 54683708) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one
PubChem CID54683708
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one
SMILESO=c1c(Cl)c(O)cnn1CCCCO
InChIInChI=1S/C8H11ClN2O3/c9-7-6(13)5-10-11(8(7)14)3-1-2-4-12/h5,12-13H,1-4H2
InChIKeyBLMVHYPWPGQSCN-UHFFFAOYSA-N
XLogP0.37
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one (CID 54683708) is 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one is O=c1c(Cl)c(O)cnn1CCCCO.
What is the InChIKey of 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one?
The InChIKey is BLMVHYPWPGQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c9-7-6(13)5-10-11(8(7)14)3-1-2-4-12/h5,12-13H,1-4H2.
What are the key properties of 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one?
4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one has a molecular weight of 218.64 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxy-2-(4-hydroxybutyl)pyridazin-3-one is sourced from PubChem (CID 54683708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).