iron(2+);propanedioate

C3H2FeO4 — CID 14944028

IUPACiron(2+);propanedioate
SMILESO=C([O-])CC(=O)[O-].[Fe+2]
InChIInChI=1S/C3H4O4.Fe/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+2/p-2
InChIKeyQRHVXIXXVNFFMM-UHFFFAOYSA-L
MW157.89 g/mol
LogP-3.13
Rot. Bonds2

About iron(2+);propanedioate

iron(2+);propanedioate (PubChem CID 14944028) has the molecular formula C3H2FeO4 and a molecular weight of 157.89 g/mol. Its IUPAC name is iron(2+);propanedioate.

Molecular Properties

Compound Nameiron(2+);propanedioate
PubChem CID14944028
Molecular FormulaC3H2FeO4
Molecular Weight157.89 g/mol
Exact Mass157.93
IUPAC Nameiron(2+);propanedioate
SMILESO=C([O-])CC(=O)[O-].[Fe+2]
InChIInChI=1S/C3H4O4.Fe/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+2/p-2
InChIKeyQRHVXIXXVNFFMM-UHFFFAOYSA-L
XLogP-3.13
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.89
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(praseodymium(3+));tris(propanedioate)
CID 159601608
bis(neodymium(3+));tris(propanedioate)
CID 159312291
hydron;propanedioate
CID 23511544
azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
butanedioate;propanedioate
CID 18423363
magnesium;butane;propanedioate
CID 18427664
tetraazanium;ethanolate;propanedioate
CID 141132679
2-hydroxyacetate;iron(2+)
CID 18504415
lithium;sodium;propanedioate;propanoic acid
CID 175224860
barium(2+);bis(3-oxobutanoate)
CID 87577047
magnesium;3-hydroxy-3-oxopropanoate;hydroxide
CID 72539803

Frequently Asked Questions

What is the IUPAC name of iron(2+);propanedioate?
The IUPAC name of iron(2+);propanedioate (CID 14944028) is iron(2+);propanedioate.
What is the SMILES notation for iron(2+);propanedioate?
The canonical SMILES for iron(2+);propanedioate is O=C([O-])CC(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);propanedioate?
The InChIKey is QRHVXIXXVNFFMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O4.Fe/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+2/p-2.
What are the key properties of iron(2+);propanedioate?
iron(2+);propanedioate has a molecular weight of 157.89 g/mol, XLogP of -3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);propanedioate is sourced from PubChem (CID 14944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).