4-nitro-1-(2-nitrophenyl)sulfonylimidazole

C9H6N4O6S — CID 14925951

IUPAC4-nitro-1-(2-nitrophenyl)sulfonylimidazole
SMILESO=[N+]([O-])c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C9H6N4O6S/c14-12(15)7-3-1-2-4-8(7)20(18,19)11-5-9(10-6-11)13(16)17/h1-6H
InChIKeyKWSITARUSLNUNO-UHFFFAOYSA-N
MW298.24 g/mol
LogP0.94
Rot. Bonds4

About 4-nitro-1-(2-nitrophenyl)sulfonylimidazole

4-nitro-1-(2-nitrophenyl)sulfonylimidazole (PubChem CID 14925951) has the molecular formula C9H6N4O6S and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-nitro-1-(2-nitrophenyl)sulfonylimidazole.

Molecular Properties

Compound Name4-nitro-1-(2-nitrophenyl)sulfonylimidazole
PubChem CID14925951
Molecular FormulaC9H6N4O6S
Molecular Weight298.24 g/mol
Exact Mass298.00
IUPAC Name4-nitro-1-(2-nitrophenyl)sulfonylimidazole
SMILESO=[N+]([O-])c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C9H6N4O6S/c14-12(15)7-3-1-2-4-8(7)20(18,19)11-5-9(10-6-11)13(16)17/h1-6H
InChIKeyKWSITARUSLNUNO-UHFFFAOYSA-N
XLogP0.94
TPSA138.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-nitrophenyl)sulfonylimidazole?
The IUPAC name of 4-nitro-1-(2-nitrophenyl)sulfonylimidazole (CID 14925951) is 4-nitro-1-(2-nitrophenyl)sulfonylimidazole.
What is the SMILES notation for 4-nitro-1-(2-nitrophenyl)sulfonylimidazole?
The canonical SMILES for 4-nitro-1-(2-nitrophenyl)sulfonylimidazole is O=[N+]([O-])c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-nitro-1-(2-nitrophenyl)sulfonylimidazole?
The InChIKey is KWSITARUSLNUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O6S/c14-12(15)7-3-1-2-4-8(7)20(18,19)11-5-9(10-6-11)13(16)17/h1-6H.
What are the key properties of 4-nitro-1-(2-nitrophenyl)sulfonylimidazole?
4-nitro-1-(2-nitrophenyl)sulfonylimidazole has a molecular weight of 298.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-nitrophenyl)sulfonylimidazole is sourced from PubChem (CID 14925951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).