ethane-1,2-diol;iron(2+);terephthalate

C10H10FeO6 — CID 174939039

IUPACethane-1,2-diol;iron(2+);terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.OCCO.[Fe+2]
InChIInChI=1S/C8H6O4.C2H6O2.Fe/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;/q;;+2/p-2
InChIKeyIDZIZNYFBMICCS-UHFFFAOYSA-L
MW282.03 g/mol
LogP-2.62
Rot. Bonds3

About ethane-1,2-diol;iron(2+);terephthalate

ethane-1,2-diol;iron(2+);terephthalate (PubChem CID 174939039) has the molecular formula C10H10FeO6 and a molecular weight of 282.03 g/mol. Its IUPAC name is ethane-1,2-diol;iron(2+);terephthalate.

Molecular Properties

Compound Nameethane-1,2-diol;iron(2+);terephthalate
PubChem CID174939039
Molecular FormulaC10H10FeO6
Molecular Weight282.03 g/mol
Exact Mass281.98
IUPAC Nameethane-1,2-diol;iron(2+);terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.OCCO.[Fe+2]
InChIInChI=1S/C8H6O4.C2H6O2.Fe/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;/q;;+2/p-2
InChIKeyIDZIZNYFBMICCS-UHFFFAOYSA-L
XLogP-2.62
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;iron(2+);terephthalate?
The IUPAC name of ethane-1,2-diol;iron(2+);terephthalate (CID 174939039) is ethane-1,2-diol;iron(2+);terephthalate.
What is the SMILES notation for ethane-1,2-diol;iron(2+);terephthalate?
The canonical SMILES for ethane-1,2-diol;iron(2+);terephthalate is O=C([O-])c1ccc(C(=O)[O-])cc1.OCCO.[Fe+2].
What is the InChIKey of ethane-1,2-diol;iron(2+);terephthalate?
The InChIKey is IDZIZNYFBMICCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.C2H6O2.Fe/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;/q;;+2/p-2.
What are the key properties of ethane-1,2-diol;iron(2+);terephthalate?
ethane-1,2-diol;iron(2+);terephthalate has a molecular weight of 282.03 g/mol, XLogP of -2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;iron(2+);terephthalate is sourced from PubChem (CID 174939039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).