ethyl nitrate;iron(3+)

C2H5FeNO3+3 — CID 87246590

IUPACethyl nitrate;iron(3+)
SMILESCCO[N+](=O)[O-].[Fe+3]
InChIInChI=1S/C2H5NO3.Fe/c1-2-6-3(4)5;/h2H2,1H3;/q;+3
InChIKeyWAGBPFHBKYBBTD-UHFFFAOYSA-N
MW146.91 g/mol
LogP0.21
Rot. Bonds2

About ethyl nitrate;iron(3+)

ethyl nitrate;iron(3+) (PubChem CID 87246590) has the molecular formula C2H5FeNO3+3 and a molecular weight of 146.91 g/mol. Its IUPAC name is ethyl nitrate;iron(3+).

Molecular Properties

Compound Nameethyl nitrate;iron(3+)
PubChem CID87246590
Molecular FormulaC2H5FeNO3+3
Molecular Weight146.91 g/mol
Exact Mass146.96
IUPAC Nameethyl nitrate;iron(3+)
SMILESCCO[N+](=O)[O-].[Fe+3]
InChIInChI=1S/C2H5NO3.Fe/c1-2-6-3(4)5;/h2H2,1H3;/q;+3
InChIKeyWAGBPFHBKYBBTD-UHFFFAOYSA-N
XLogP0.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.91
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl nitrate;iron(3+)?
The IUPAC name of ethyl nitrate;iron(3+) (CID 87246590) is ethyl nitrate;iron(3+).
What is the SMILES notation for ethyl nitrate;iron(3+)?
The canonical SMILES for ethyl nitrate;iron(3+) is CCO[N+](=O)[O-].[Fe+3].
What is the InChIKey of ethyl nitrate;iron(3+)?
The InChIKey is WAGBPFHBKYBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3.Fe/c1-2-6-3(4)5;/h2H2,1H3;/q;+3.
What are the key properties of ethyl nitrate;iron(3+)?
ethyl nitrate;iron(3+) has a molecular weight of 146.91 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl nitrate;iron(3+) is sourced from PubChem (CID 87246590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).