iron(2+);pyridine-2,3-diimine

C5H5FeN3+2 — CID 22134474

IUPACiron(2+);pyridine-2,3-diimine
SMILES[Fe+2].[H]/N=C1\N=CC=C\C1=N/[H]
InChIInChI=1S/C5H5N3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6-7H;/q;+2/b6-4+,7-5-;
InChIKeyXCHUJZVTBNMMNG-XGGDKXJTSA-N
MW162.96 g/mol
LogP0.62
Rot. Bonds

About iron(2+);pyridine-2,3-diimine

iron(2+);pyridine-2,3-diimine (PubChem CID 22134474) has the molecular formula C5H5FeN3+2 and a molecular weight of 162.96 g/mol. Its IUPAC name is iron(2+);pyridine-2,3-diimine.

Molecular Properties

Compound Nameiron(2+);pyridine-2,3-diimine
PubChem CID22134474
Molecular FormulaC5H5FeN3+2
Molecular Weight162.96 g/mol
Exact Mass162.98
IUPAC Nameiron(2+);pyridine-2,3-diimine
SMILES[Fe+2].[H]/N=C1\N=CC=C\C1=N/[H]
InChIInChI=1S/C5H5N3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6-7H;/q;+2/b6-4+,7-5-;
InChIKeyXCHUJZVTBNMMNG-XGGDKXJTSA-N
XLogP0.62
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.96
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze iron(2+);pyridine-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron(2+);pyridine-2,3-diimine?
The IUPAC name of iron(2+);pyridine-2,3-diimine (CID 22134474) is iron(2+);pyridine-2,3-diimine.
What is the SMILES notation for iron(2+);pyridine-2,3-diimine?
The canonical SMILES for iron(2+);pyridine-2,3-diimine is [Fe+2].[H]/N=C1\N=CC=C\C1=N/[H].
What is the InChIKey of iron(2+);pyridine-2,3-diimine?
The InChIKey is XCHUJZVTBNMMNG-XGGDKXJTSA-N. The full InChI is InChI=1S/C5H5N3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6-7H;/q;+2/b6-4+,7-5-;.
What are the key properties of iron(2+);pyridine-2,3-diimine?
iron(2+);pyridine-2,3-diimine has a molecular weight of 162.96 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);pyridine-2,3-diimine is sourced from PubChem (CID 22134474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).