(4-nitrophenyl)thallium

C6H4NO2Tl — CID 88798953

IUPAC(4-nitrophenyl)thallium
SMILESO=[N+]([O-])c1ccc([Tl])cc1
InChIInChI=1S/C6H4NO2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2-5H;
InChIKeyBDWPSYFUCWVIKD-UHFFFAOYSA-N
MW326.49 g/mol
LogP0.39
Rot. Bonds1

About (4-nitrophenyl)thallium

(4-nitrophenyl)thallium (PubChem CID 88798953) has the molecular formula C6H4NO2Tl and a molecular weight of 326.49 g/mol. Its IUPAC name is (4-nitrophenyl)thallium.

Molecular Properties

Compound Name(4-nitrophenyl)thallium
PubChem CID88798953
Molecular FormulaC6H4NO2Tl
Molecular Weight326.49 g/mol
Exact Mass327.00
IUPAC Name(4-nitrophenyl)thallium
SMILESO=[N+]([O-])c1ccc([Tl])cc1
InChIInChI=1S/C6H4NO2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2-5H;
InChIKeyBDWPSYFUCWVIKD-UHFFFAOYSA-N
XLogP0.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 59711141
CID 59711141
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-nitrophenol
CID 88714583
sodium;4-nitrophenolate;dihydrate
CID 2735104
benzenethiol;1,4-dinitrobenzene
CID 174543198
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-nitropyridine;hydrate
CID 132647818
sodium;azane;4-nitrophenolate
CID 174872097
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-nitrophenol;phosphane
CID 157153413
CID 70381437
CID 70381437

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)thallium?
The IUPAC name of (4-nitrophenyl)thallium (CID 88798953) is (4-nitrophenyl)thallium.
What is the SMILES notation for (4-nitrophenyl)thallium?
The canonical SMILES for (4-nitrophenyl)thallium is O=[N+]([O-])c1ccc([Tl])cc1.
What is the InChIKey of (4-nitrophenyl)thallium?
The InChIKey is BDWPSYFUCWVIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4NO2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2-5H;.
What are the key properties of (4-nitrophenyl)thallium?
(4-nitrophenyl)thallium has a molecular weight of 326.49 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)thallium is sourced from PubChem (CID 88798953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).