2,4-dinitrobenzene-1,3-diol;iron(2+)

C6H4FeN2O6+2 — CID 88924073

IUPAC2,4-dinitrobenzene-1,3-diol;iron(2+)
SMILESO=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O.[Fe+2]
InChIInChI=1S/C6H4N2O6.Fe/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14;/h1-2,9-10H;/q;+2
InChIKeyKLQUTRQNEFXBMW-UHFFFAOYSA-N
MW255.95 g/mol
LogP0.91
Rot. Bonds2

About 2,4-dinitrobenzene-1,3-diol;iron(2+)

2,4-dinitrobenzene-1,3-diol;iron(2+) (PubChem CID 88924073) has the molecular formula C6H4FeN2O6+2 and a molecular weight of 255.95 g/mol. Its IUPAC name is 2,4-dinitrobenzene-1,3-diol;iron(2+).

Molecular Properties

Compound Name2,4-dinitrobenzene-1,3-diol;iron(2+)
PubChem CID88924073
Molecular FormulaC6H4FeN2O6+2
Molecular Weight255.95 g/mol
Exact Mass255.94
IUPAC Name2,4-dinitrobenzene-1,3-diol;iron(2+)
SMILESO=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O.[Fe+2]
InChIInChI=1S/C6H4N2O6.Fe/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14;/h1-2,9-10H;/q;+2
InChIKeyKLQUTRQNEFXBMW-UHFFFAOYSA-N
XLogP0.91
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.95
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
CID 158436799
CID 158436799
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
CID 159716735
CID 159716735
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
CID 175833655
CID 175833655
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
3-fluoro-2,6-dinitronaphthalene-1,5-diol
CID 174974436

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitrobenzene-1,3-diol;iron(2+)?
The IUPAC name of 2,4-dinitrobenzene-1,3-diol;iron(2+) (CID 88924073) is 2,4-dinitrobenzene-1,3-diol;iron(2+).
What is the SMILES notation for 2,4-dinitrobenzene-1,3-diol;iron(2+)?
The canonical SMILES for 2,4-dinitrobenzene-1,3-diol;iron(2+) is O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O.[Fe+2].
What is the InChIKey of 2,4-dinitrobenzene-1,3-diol;iron(2+)?
The InChIKey is KLQUTRQNEFXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O6.Fe/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14;/h1-2,9-10H;/q;+2.
What are the key properties of 2,4-dinitrobenzene-1,3-diol;iron(2+)?
2,4-dinitrobenzene-1,3-diol;iron(2+) has a molecular weight of 255.95 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrobenzene-1,3-diol;iron(2+) is sourced from PubChem (CID 88924073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).