2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene

C12H6N4O8Se2 — CID 88784383

IUPAC2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1[Se][Se]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8Se2/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-26-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H
InChIKeyJUPGFGYGFRXVFO-UHFFFAOYSA-N
MW492.12 g/mol
LogP0.59
Rot. Bonds7

About 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene

2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene (PubChem CID 88784383) has the molecular formula C12H6N4O8Se2 and a molecular weight of 492.12 g/mol. Its IUPAC name is 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
PubChem CID88784383
Molecular FormulaC12H6N4O8Se2
Molecular Weight492.12 g/mol
Exact Mass493.85
IUPAC Name2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1[Se][Se]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8Se2/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-26-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H
InChIKeyJUPGFGYGFRXVFO-UHFFFAOYSA-N
XLogP0.59
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.12
LogP ≤ 50.59
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

azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
1,5,9-trinitrotriphenylene
CID 86227277
1-bromo-2-nitrobenzene
CID 158366116
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-ethynyl-1,3-dinitrobenzene
CID 174667874
1-hydroxyselanyl-2-nitrobenzene
CID 15565401
1-bromo-2-nitrobenzene;ethane
CID 91072043
(2-nitrophenyl) selenohypochlorite
CID 71359588
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene?
The IUPAC name of 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene (CID 88784383) is 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene.
What is the SMILES notation for 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene?
The canonical SMILES for 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1[Se][Se]c1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene?
The InChIKey is JUPGFGYGFRXVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8Se2/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-26-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H.
What are the key properties of 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene?
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene has a molecular weight of 492.12 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene is sourced from PubChem (CID 88784383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).