3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride

C9H14ClFeNO2 — CID 67948190

IUPAC3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride
SMILESCCCn1ccc(=O)c(O)c1C.Cl.[Fe]
InChIInChI=1S/C9H13NO2.ClH.Fe/c1-3-5-10-6-4-8(11)9(12)7(10)2;;/h4,6,12H,3,5H2,1-2H3;1H;
InChIKeyPHWXTUDJQSBJRJ-UHFFFAOYSA-N
MW259.51 g/mol
LogP1.69
Rot. Bonds2

About 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride

3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride (PubChem CID 67948190) has the molecular formula C9H14ClFeNO2 and a molecular weight of 259.51 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride
PubChem CID67948190
Molecular FormulaC9H14ClFeNO2
Molecular Weight259.51 g/mol
Exact Mass259.01
IUPAC Name3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride
SMILESCCCn1ccc(=O)c(O)c1C.Cl.[Fe]
InChIInChI=1S/C9H13NO2.ClH.Fe/c1-3-5-10-6-4-8(11)9(12)7(10)2;;/h4,6,12H,3,5H2,1-2H3;1H;
InChIKeyPHWXTUDJQSBJRJ-UHFFFAOYSA-N
XLogP1.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride?
The IUPAC name of 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride (CID 67948190) is 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride?
The canonical SMILES for 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride is CCCn1ccc(=O)c(O)c1C.Cl.[Fe].
What is the InChIKey of 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride?
The InChIKey is PHWXTUDJQSBJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.ClH.Fe/c1-3-5-10-6-4-8(11)9(12)7(10)2;;/h4,6,12H,3,5H2,1-2H3;1H;.
What are the key properties of 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride?
3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride has a molecular weight of 259.51 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride is sourced from PubChem (CID 67948190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).