iron;2H-pyridin-2-ide-3,4-diimine

C5H4FeN3- — CID 87178769

IUPACiron;2H-pyridin-2-ide-3,4-diimine
SMILES[Fe].[H]/N=C1\[C-]=NC=C\C1=N/[H]
InChIInChI=1S/C5H4N3.Fe/c6-4-1-2-8-3-5(4)7;/h1-2,6-7H;/q-1;/b6-4+,7-5+;
InChIKeyAPBALXLBFKLISJ-GWDFKRKCSA-N
MW161.95 g/mol
LogP0.50
Rot. Bonds

About iron;2H-pyridin-2-ide-3,4-diimine

iron;2H-pyridin-2-ide-3,4-diimine (PubChem CID 87178769) has the molecular formula C5H4FeN3- and a molecular weight of 161.95 g/mol. Its IUPAC name is iron;2H-pyridin-2-ide-3,4-diimine.

Molecular Properties

Compound Nameiron;2H-pyridin-2-ide-3,4-diimine
PubChem CID87178769
Molecular FormulaC5H4FeN3-
Molecular Weight161.95 g/mol
Exact Mass161.98
IUPAC Nameiron;2H-pyridin-2-ide-3,4-diimine
SMILES[Fe].[H]/N=C1\[C-]=NC=C\C1=N/[H]
InChIInChI=1S/C5H4N3.Fe/c6-4-1-2-8-3-5(4)7;/h1-2,6-7H;/q-1;/b6-4+,7-5+;
InChIKeyAPBALXLBFKLISJ-GWDFKRKCSA-N
XLogP0.50
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.95
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze iron;2H-pyridin-2-ide-3,4-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;2H-pyridin-2-ide-3,4-diimine?
The IUPAC name of iron;2H-pyridin-2-ide-3,4-diimine (CID 87178769) is iron;2H-pyridin-2-ide-3,4-diimine.
What is the SMILES notation for iron;2H-pyridin-2-ide-3,4-diimine?
The canonical SMILES for iron;2H-pyridin-2-ide-3,4-diimine is [Fe].[H]/N=C1\[C-]=NC=C\C1=N/[H].
What is the InChIKey of iron;2H-pyridin-2-ide-3,4-diimine?
The InChIKey is APBALXLBFKLISJ-GWDFKRKCSA-N. The full InChI is InChI=1S/C5H4N3.Fe/c6-4-1-2-8-3-5(4)7;/h1-2,6-7H;/q-1;/b6-4+,7-5+;.
What are the key properties of iron;2H-pyridin-2-ide-3,4-diimine?
iron;2H-pyridin-2-ide-3,4-diimine has a molecular weight of 161.95 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2H-pyridin-2-ide-3,4-diimine is sourced from PubChem (CID 87178769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).