1,4-dihydropyridine-2,3-dione;iron

C5H5FeNO2 — CID 70276260

IUPAC1,4-dihydropyridine-2,3-dione;iron
SMILESO=C1CC=CNC1=O.[Fe]
InChIInChI=1S/C5H5NO2.Fe/c7-4-2-1-3-6-5(4)8;/h1,3H,2H2,(H,6,8);
InChIKeyOFAIPICMNYWHGI-UHFFFAOYSA-N
MW166.94 g/mol
LogP-0.41
Rot. Bonds

About 1,4-dihydropyridine-2,3-dione;iron

1,4-dihydropyridine-2,3-dione;iron (PubChem CID 70276260) has the molecular formula C5H5FeNO2 and a molecular weight of 166.94 g/mol. Its IUPAC name is 1,4-dihydropyridine-2,3-dione;iron.

Molecular Properties

Compound Name1,4-dihydropyridine-2,3-dione;iron
PubChem CID70276260
Molecular FormulaC5H5FeNO2
Molecular Weight166.94 g/mol
Exact Mass166.97
IUPAC Name1,4-dihydropyridine-2,3-dione;iron
SMILESO=C1CC=CNC1=O.[Fe]
InChIInChI=1S/C5H5NO2.Fe/c7-4-2-1-3-6-5(4)8;/h1,3H,2H2,(H,6,8);
InChIKeyOFAIPICMNYWHGI-UHFFFAOYSA-N
XLogP-0.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.94
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyridine-2,3-dione;iron?
The IUPAC name of 1,4-dihydropyridine-2,3-dione;iron (CID 70276260) is 1,4-dihydropyridine-2,3-dione;iron.
What is the SMILES notation for 1,4-dihydropyridine-2,3-dione;iron?
The canonical SMILES for 1,4-dihydropyridine-2,3-dione;iron is O=C1CC=CNC1=O.[Fe].
What is the InChIKey of 1,4-dihydropyridine-2,3-dione;iron?
The InChIKey is OFAIPICMNYWHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.Fe/c7-4-2-1-3-6-5(4)8;/h1,3H,2H2,(H,6,8);.
What are the key properties of 1,4-dihydropyridine-2,3-dione;iron?
1,4-dihydropyridine-2,3-dione;iron has a molecular weight of 166.94 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyridine-2,3-dione;iron is sourced from PubChem (CID 70276260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).