iron;1H-pyridin-2-one;hydrate

C5H7FeNO2 — CID 18688775

IUPACiron;1H-pyridin-2-one;hydrate
SMILESO.O=c1cccc[nH]1.[Fe]
InChIInChI=1S/C5H5NO.Fe.H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);;1H2
InChIKeyIGGIBZLMMAPEBK-UHFFFAOYSA-N
MW168.96 g/mol
LogP-0.45
Rot. Bonds

About iron;1H-pyridin-2-one;hydrate

iron;1H-pyridin-2-one;hydrate (PubChem CID 18688775) has the molecular formula C5H7FeNO2 and a molecular weight of 168.96 g/mol. Its IUPAC name is iron;1H-pyridin-2-one;hydrate.

Molecular Properties

Compound Nameiron;1H-pyridin-2-one;hydrate
PubChem CID18688775
Molecular FormulaC5H7FeNO2
Molecular Weight168.96 g/mol
Exact Mass168.98
IUPAC Nameiron;1H-pyridin-2-one;hydrate
SMILESO.O=c1cccc[nH]1.[Fe]
InChIInChI=1S/C5H5NO.Fe.H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);;1H2
InChIKeyIGGIBZLMMAPEBK-UHFFFAOYSA-N
XLogP-0.45
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.96
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze iron;1H-pyridin-2-one;hydrate 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;1H-pyridin-2-one;hydrate?
The IUPAC name of iron;1H-pyridin-2-one;hydrate (CID 18688775) is iron;1H-pyridin-2-one;hydrate.
What is the SMILES notation for iron;1H-pyridin-2-one;hydrate?
The canonical SMILES for iron;1H-pyridin-2-one;hydrate is O.O=c1cccc[nH]1.[Fe].
What is the InChIKey of iron;1H-pyridin-2-one;hydrate?
The InChIKey is IGGIBZLMMAPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.Fe.H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);;1H2.
What are the key properties of iron;1H-pyridin-2-one;hydrate?
iron;1H-pyridin-2-one;hydrate has a molecular weight of 168.96 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1H-pyridin-2-one;hydrate is sourced from PubChem (CID 18688775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).