iron;pyridine-2,3-diimine

C5H5FeN3 — CID 66847494

IUPACiron;pyridine-2,3-diimine
SMILES[Fe].[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;/b6-4+,7-5-;
InChIKeyIBOFHQZUWNBWNJ-XGGDKXJTSA-N
MW162.96 g/mol
LogP0.62
Rot. Bonds

About iron;pyridine-2,3-diimine

iron;pyridine-2,3-diimine (PubChem CID 66847494) has the molecular formula C5H5FeN3 and a molecular weight of 162.96 g/mol. Its IUPAC name is iron;pyridine-2,3-diimine.

Molecular Properties

Compound Nameiron;pyridine-2,3-diimine
PubChem CID66847494
Molecular FormulaC5H5FeN3
Molecular Weight162.96 g/mol
Exact Mass162.98
IUPAC Nameiron;pyridine-2,3-diimine
SMILES[Fe].[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;/b6-4+,7-5-;
InChIKeyIBOFHQZUWNBWNJ-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'}

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Frequently Asked Questions

What is the IUPAC name of iron;pyridine-2,3-diimine?
The IUPAC name of iron;pyridine-2,3-diimine (CID 66847494) is iron;pyridine-2,3-diimine.
What is the SMILES notation for iron;pyridine-2,3-diimine?
The canonical SMILES for iron;pyridine-2,3-diimine is [Fe].[H]/N=C1\N=CC=C\C1=N/[H].
What is the InChIKey of iron;pyridine-2,3-diimine?
The InChIKey is IBOFHQZUWNBWNJ-XGGDKXJTSA-N. The full InChI is InChI=1S/C5H5N3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6-7H;/b6-4+,7-5-;.
What are the key properties of iron;pyridine-2,3-diimine?
iron;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;pyridine-2,3-diimine is sourced from PubChem (CID 66847494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).