iron(3+);tris(pyridine-2-carboxylate)

C18H12FeN3O6 — CID 11247217

IUPACiron(3+);tris(pyridine-2-carboxylate)
SMILESO=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Fe+3]
InChIInChI=1S/3C6H5NO2.Fe/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
InChIKeyXYLIUBFEJNAWSC-UHFFFAOYSA-K
MW422.15 g/mol
LogP-1.67
Rot. Bonds3

About iron(3+);tris(pyridine-2-carboxylate)

iron(3+);tris(pyridine-2-carboxylate) (PubChem CID 11247217) has the molecular formula C18H12FeN3O6 and a molecular weight of 422.15 g/mol. Its IUPAC name is iron(3+);tris(pyridine-2-carboxylate).

Molecular Properties

Compound Nameiron(3+);tris(pyridine-2-carboxylate)
PubChem CID11247217
Molecular FormulaC18H12FeN3O6
Molecular Weight422.15 g/mol
Exact Mass422.01
IUPAC Nameiron(3+);tris(pyridine-2-carboxylate)
SMILESO=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Fe+3]
InChIInChI=1S/3C6H5NO2.Fe/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
InChIKeyXYLIUBFEJNAWSC-UHFFFAOYSA-K
XLogP-1.67
TPSA159.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Picolinic acid
CID 1018
Chromium(III) picolinate
CID 151932
Zinc Picolinate
CID 9904746
Ethyl 2-pyridinecarboxylate
CID 17307
2-Carbomethoxypyridine
CID 75569
2-Pyridinecarboxylic acid, hydrochloride (1:1)
CID 71559
Chromium tripicolinate
CID 56840998
Picolinate
CID 6920223
4-(Piperidin-1-yl)picolinic acid
CID 270402
Butyl pyridine-2-carboxylate
CID 79285
5-iodopyridine-2-carboxylic Acid
CID 9807973
Homarine hydrochloride
CID 13645641

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(pyridine-2-carboxylate)?
The IUPAC name of iron(3+);tris(pyridine-2-carboxylate) (CID 11247217) is iron(3+);tris(pyridine-2-carboxylate).
What is the SMILES notation for iron(3+);tris(pyridine-2-carboxylate)?
The canonical SMILES for iron(3+);tris(pyridine-2-carboxylate) is O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Fe+3].
What is the InChIKey of iron(3+);tris(pyridine-2-carboxylate)?
The InChIKey is XYLIUBFEJNAWSC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5NO2.Fe/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3.
What are the key properties of iron(3+);tris(pyridine-2-carboxylate)?
iron(3+);tris(pyridine-2-carboxylate) has a molecular weight of 422.15 g/mol, XLogP of -1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 11247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).