2,5-diiodo-4,6-dinitrobenzene-1,3-diol

C6H2I2N2O6 — CID 163856677

IUPAC2,5-diiodo-4,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)c(I)c(O)c([N+](=O)[O-])c1I
InChIInChI=1S/C6H2I2N2O6/c7-1-3(9(13)14)5(11)2(8)6(12)4(1)10(15)16/h11-12H
InChIKeyOYWOEPBJMFOCPE-UHFFFAOYSA-N
MW451.90 g/mol
LogP2.12
Rot. Bonds2

About 2,5-diiodo-4,6-dinitrobenzene-1,3-diol

2,5-diiodo-4,6-dinitrobenzene-1,3-diol (PubChem CID 163856677) has the molecular formula C6H2I2N2O6 and a molecular weight of 451.90 g/mol. Its IUPAC name is 2,5-diiodo-4,6-dinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2,5-diiodo-4,6-dinitrobenzene-1,3-diol
PubChem CID163856677
Molecular FormulaC6H2I2N2O6
Molecular Weight451.90 g/mol
Exact Mass451.80
IUPAC Name2,5-diiodo-4,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)c(I)c(O)c([N+](=O)[O-])c1I
InChIInChI=1S/C6H2I2N2O6/c7-1-3(9(13)14)5(11)2(8)6(12)4(1)10(15)16/h11-12H
InChIKeyOYWOEPBJMFOCPE-UHFFFAOYSA-N
XLogP2.12
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
2,5-dinitrobenzene-1,3-diol
CID 89183388
5-fluoro-2,4,6-trinitrobenzene-1,3-diol;hydroxylamine
CID 175487013
CID 159716735
CID 159716735
CID 175833655
CID 175833655
2,6-diiodo-3-nitrophenol
CID 54168708
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701

Frequently Asked Questions

What is the IUPAC name of 2,5-diiodo-4,6-dinitrobenzene-1,3-diol?
The IUPAC name of 2,5-diiodo-4,6-dinitrobenzene-1,3-diol (CID 163856677) is 2,5-diiodo-4,6-dinitrobenzene-1,3-diol.
What is the SMILES notation for 2,5-diiodo-4,6-dinitrobenzene-1,3-diol?
The canonical SMILES for 2,5-diiodo-4,6-dinitrobenzene-1,3-diol is O=[N+]([O-])c1c(O)c(I)c(O)c([N+](=O)[O-])c1I.
What is the InChIKey of 2,5-diiodo-4,6-dinitrobenzene-1,3-diol?
The InChIKey is OYWOEPBJMFOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2I2N2O6/c7-1-3(9(13)14)5(11)2(8)6(12)4(1)10(15)16/h11-12H.
What are the key properties of 2,5-diiodo-4,6-dinitrobenzene-1,3-diol?
2,5-diiodo-4,6-dinitrobenzene-1,3-diol has a molecular weight of 451.90 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diiodo-4,6-dinitrobenzene-1,3-diol is sourced from PubChem (CID 163856677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).