mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate

C13H9HgN3O4S2 — CID 10437179

IUPACmercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
SMILESO=[N+]([O-])c1ccc(N=C([S-])[S-])cc1.O=[N+]([O-])c1ccccc1.[Hg+2]
InChIInChI=1S/C7H6N2O2S2.C6H5NO2.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H2,8,12,13);1-5H;/q;;+2/p-2
InChIKeyKBEKWFLHGIWYES-UHFFFAOYSA-L
MW535.96 g/mol
LogP3.27
Rot. Bonds3

About mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate

mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate (PubChem CID 10437179) has the molecular formula C13H9HgN3O4S2 and a molecular weight of 535.96 g/mol. Its IUPAC name is mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate.

Molecular Properties

Compound Namemercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
PubChem CID10437179
Molecular FormulaC13H9HgN3O4S2
Molecular Weight535.96 g/mol
Exact Mass536.97
IUPAC Namemercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
SMILESO=[N+]([O-])c1ccc(N=C([S-])[S-])cc1.O=[N+]([O-])c1ccccc1.[Hg+2]
InChIInChI=1S/C7H6N2O2S2.C6H5NO2.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H2,8,12,13);1-5H;/q;;+2/p-2
InChIKeyKBEKWFLHGIWYES-UHFFFAOYSA-L
XLogP3.27
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(4-nitrophenyl)-phenyldiazene
CID 17222
carbonic acid;nitrobenzene
CID 68662598
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 158100196
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
carbonic acid;methane;nitrobenzene
CID 173344007
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093

Frequently Asked Questions

What is the IUPAC name of mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate?
The IUPAC name of mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate (CID 10437179) is mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate.
What is the SMILES notation for mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate?
The canonical SMILES for mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate is O=[N+]([O-])c1ccc(N=C([S-])[S-])cc1.O=[N+]([O-])c1ccccc1.[Hg+2].
What is the InChIKey of mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate?
The InChIKey is KBEKWFLHGIWYES-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6N2O2S2.C6H5NO2.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H2,8,12,13);1-5H;/q;;+2/p-2.
What are the key properties of mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate?
mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate has a molecular weight of 535.96 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate is sourced from PubChem (CID 10437179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).