iron;2-nitroacetate;diacetate

C6H8FeNO8-3 — CID 173438416

IUPACiron;2-nitroacetate;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])C[N+](=O)[O-].[Fe]
InChIInChI=1S/C2H3NO4.2C2H4O2.Fe/c4-2(5)1-3(6)7;2*1-2(3)4;/h1H2,(H,4,5);2*1H3,(H,3,4);/p-3
InChIKeyJGFFZICKBATDDU-UHFFFAOYSA-K
MW277.97 g/mol
LogP-4.48
Rot. Bonds2

About iron;2-nitroacetate;diacetate

iron;2-nitroacetate;diacetate (PubChem CID 173438416) has the molecular formula C6H8FeNO8-3 and a molecular weight of 277.97 g/mol. Its IUPAC name is iron;2-nitroacetate;diacetate.

Molecular Properties

Compound Nameiron;2-nitroacetate;diacetate
PubChem CID173438416
Molecular FormulaC6H8FeNO8-3
Molecular Weight277.97 g/mol
Exact Mass277.96
IUPAC Nameiron;2-nitroacetate;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])C[N+](=O)[O-].[Fe]
InChIInChI=1S/C2H3NO4.2C2H4O2.Fe/c4-2(5)1-3(6)7;2*1-2(3)4;/h1H2,(H,4,5);2*1H3,(H,3,4);/p-3
InChIKeyJGFFZICKBATDDU-UHFFFAOYSA-K
XLogP-4.48
TPSA163.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.97
LogP ≤ 5-4.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2-nitroacetate);palladium(2+)
CID 175981842
bis(cerium(3+));acetate;nitrate
CID 22023657
calcium;acetate;nitrate
CID 175242971
azanium;sodium;acetate;nitrate
CID 141287882
nitric acid;bis(ruthenium(3+));hexaacetate
CID 172717903
bis(cadmium(2+));acetate;bromide
CID 172734045
cadmium(2+);acetate;chloride
CID 160756962
hydrazine;silver;acetate;nitrate
CID 175333281
potassium;sodium;acetate;nitrate;trihydrate
CID 171618284
dialuminum;ethanolate;triacetate
CID 173401507
2-nitroacetyl fluoride
CID 22614011
phosphanylphosphanium acetate
CID 162334335

Frequently Asked Questions

What is the IUPAC name of iron;2-nitroacetate;diacetate?
The IUPAC name of iron;2-nitroacetate;diacetate (CID 173438416) is iron;2-nitroacetate;diacetate.
What is the SMILES notation for iron;2-nitroacetate;diacetate?
The canonical SMILES for iron;2-nitroacetate;diacetate is CC(=O)[O-].CC(=O)[O-].O=C([O-])C[N+](=O)[O-].[Fe].
What is the InChIKey of iron;2-nitroacetate;diacetate?
The InChIKey is JGFFZICKBATDDU-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H3NO4.2C2H4O2.Fe/c4-2(5)1-3(6)7;2*1-2(3)4;/h1H2,(H,4,5);2*1H3,(H,3,4);/p-3.
What are the key properties of iron;2-nitroacetate;diacetate?
iron;2-nitroacetate;diacetate has a molecular weight of 277.97 g/mol, XLogP of -4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-nitroacetate;diacetate is sourced from PubChem (CID 173438416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).