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

C5H4FeN3- — CID 87774812

IUPACiron;4H-pyridin-4-ide-2,3-diimine
SMILES[Fe].[H]/N=C1/[C-]=CC=N/C1=N\[H]
InChIInChI=1S/C5H4N3.Fe/c6-4-2-1-3-8-5(4)7;/h1,3,6-7H;/q-1;/b6-4-,7-5-;
InChIKeyQFECQSZZUQUVDY-ISOJEIHBSA-N
MW161.95 g/mol
LogP0.42
Rot. Bonds

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

iron;4H-pyridin-4-ide-2,3-diimine (PubChem CID 87774812) has the molecular formula C5H4FeN3- and a molecular weight of 161.95 g/mol. Its IUPAC name is iron;4H-pyridin-4-ide-2,3-diimine.

Molecular Properties

Compound Nameiron;4H-pyridin-4-ide-2,3-diimine
PubChem CID87774812
Molecular FormulaC5H4FeN3-
Molecular Weight161.95 g/mol
Exact Mass161.98
IUPAC Nameiron;4H-pyridin-4-ide-2,3-diimine
SMILES[Fe].[H]/N=C1/[C-]=CC=N/C1=N\[H]
InChIInChI=1S/C5H4N3.Fe/c6-4-2-1-3-8-5(4)7;/h1,3,6-7H;/q-1;/b6-4-,7-5-;
InChIKeyQFECQSZZUQUVDY-ISOJEIHBSA-N
XLogP0.42
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.95
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iron;4H-pyridin-4-ide-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;4H-pyridin-4-ide-2,3-diimine?
The IUPAC name of iron;4H-pyridin-4-ide-2,3-diimine (CID 87774812) is iron;4H-pyridin-4-ide-2,3-diimine.
What is the SMILES notation for iron;4H-pyridin-4-ide-2,3-diimine?
The canonical SMILES for iron;4H-pyridin-4-ide-2,3-diimine is [Fe].[H]/N=C1/[C-]=CC=N/C1=N\[H].
What is the InChIKey of iron;4H-pyridin-4-ide-2,3-diimine?
The InChIKey is QFECQSZZUQUVDY-ISOJEIHBSA-N. The full InChI is InChI=1S/C5H4N3.Fe/c6-4-2-1-3-8-5(4)7;/h1,3,6-7H;/q-1;/b6-4-,7-5-;.
What are the key properties of iron;4H-pyridin-4-ide-2,3-diimine?
iron;4H-pyridin-4-ide-2,3-diimine has a molecular weight of 161.95 g/mol, XLogP of 0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;4H-pyridin-4-ide-2,3-diimine is sourced from PubChem (CID 87774812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).