iron;tris(pyridine-2-carboxylic acid)

C18H15FeN3O6 — CID 14963589

IUPACiron;tris(pyridine-2-carboxylic acid)
SMILESO=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Fe]
InChIInChI=1S/3C6H5NO2.Fe/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);
InChIKeyLPRZXZYVRKHXOA-UHFFFAOYSA-N
MW425.18 g/mol
LogP2.34
Rot. Bonds3

About iron;tris(pyridine-2-carboxylic acid)

iron;tris(pyridine-2-carboxylic acid) (PubChem CID 14963589) has the molecular formula C18H15FeN3O6 and a molecular weight of 425.18 g/mol. Its IUPAC name is iron;tris(pyridine-2-carboxylic acid).

Molecular Properties

Compound Nameiron;tris(pyridine-2-carboxylic acid)
PubChem CID14963589
Molecular FormulaC18H15FeN3O6
Molecular Weight425.18 g/mol
Exact Mass425.03
IUPAC Nameiron;tris(pyridine-2-carboxylic acid)
SMILESO=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Fe]
InChIInChI=1S/3C6H5NO2.Fe/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);
InChIKeyLPRZXZYVRKHXOA-UHFFFAOYSA-N
XLogP2.34
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 iron;tris(pyridine-2-carboxylic acid)?
The IUPAC name of iron;tris(pyridine-2-carboxylic acid) (CID 14963589) is iron;tris(pyridine-2-carboxylic acid).
What is the SMILES notation for iron;tris(pyridine-2-carboxylic acid)?
The canonical SMILES for iron;tris(pyridine-2-carboxylic acid) is O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Fe].
What is the InChIKey of iron;tris(pyridine-2-carboxylic acid)?
The InChIKey is LPRZXZYVRKHXOA-UHFFFAOYSA-N. 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);.
What are the key properties of iron;tris(pyridine-2-carboxylic acid)?
iron;tris(pyridine-2-carboxylic acid) has a molecular weight of 425.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(pyridine-2-carboxylic acid) is sourced from PubChem (CID 14963589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).