4H-imidazole;iron

C3H4FeN2 — CID 68814689

IUPAC4H-imidazole;iron
SMILESC1=NC=NC1.[Fe]
InChIInChI=1S/C3H4N2.Fe/c1-2-5-3-4-1;/h1,3H,2H2;
InChIKeyDWRCCDAZFGXOCR-UHFFFAOYSA-N
MW123.92 g/mol
LogP0.10
Rot. Bonds

About 4H-imidazole;iron

4H-imidazole;iron (PubChem CID 68814689) has the molecular formula C3H4FeN2 and a molecular weight of 123.92 g/mol. Its IUPAC name is 4H-imidazole;iron.

Molecular Properties

Compound Name4H-imidazole;iron
PubChem CID68814689
Molecular FormulaC3H4FeN2
Molecular Weight123.92 g/mol
Exact Mass123.97
IUPAC Name4H-imidazole;iron
SMILESC1=NC=NC1.[Fe]
InChIInChI=1S/C3H4N2.Fe/c1-2-5-3-4-1;/h1,3H,2H2;
InChIKeyDWRCCDAZFGXOCR-UHFFFAOYSA-N
XLogP0.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.92
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-imidazole;iron?
The IUPAC name of 4H-imidazole;iron (CID 68814689) is 4H-imidazole;iron.
What is the SMILES notation for 4H-imidazole;iron?
The canonical SMILES for 4H-imidazole;iron is C1=NC=NC1.[Fe].
What is the InChIKey of 4H-imidazole;iron?
The InChIKey is DWRCCDAZFGXOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.Fe/c1-2-5-3-4-1;/h1,3H,2H2;.
What are the key properties of 4H-imidazole;iron?
4H-imidazole;iron has a molecular weight of 123.92 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-imidazole;iron is sourced from PubChem (CID 68814689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).