4-chloro-5-hydroxy-2-octylpyridazin-3-one

C12H19ClN2O2 — CID 54704497

IUPAC4-chloro-5-hydroxy-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(O)c(Cl)c1=O
InChIInChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-15-12(17)11(13)10(16)9-14-15/h9,16H,2-8H2,1H3
InChIKeyUIBCJJGPGDNUNK-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-5-hydroxy-2-octylpyridazin-3-one

4-chloro-5-hydroxy-2-octylpyridazin-3-one (PubChem CID 54704497) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-chloro-5-hydroxy-2-octylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-hydroxy-2-octylpyridazin-3-one
PubChem CID54704497
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name4-chloro-5-hydroxy-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(O)c(Cl)c1=O
InChIInChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-15-12(17)11(13)10(16)9-14-15/h9,16H,2-8H2,1H3
InChIKeyUIBCJJGPGDNUNK-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octylpyridazin-3-one?
The IUPAC name of 4-chloro-5-hydroxy-2-octylpyridazin-3-one (CID 54704497) is 4-chloro-5-hydroxy-2-octylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-hydroxy-2-octylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-hydroxy-2-octylpyridazin-3-one is CCCCCCCCn1ncc(O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-hydroxy-2-octylpyridazin-3-one?
The InChIKey is UIBCJJGPGDNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-15-12(17)11(13)10(16)9-14-15/h9,16H,2-8H2,1H3.
What are the key properties of 4-chloro-5-hydroxy-2-octylpyridazin-3-one?
4-chloro-5-hydroxy-2-octylpyridazin-3-one has a molecular weight of 258.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxy-2-octylpyridazin-3-one is sourced from PubChem (CID 54704497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).