4-nitro-2,1,3-benzoselenadiazole

C6H3N3O2Se — CID 4161717

IUPAC4-nitro-2,1,3-benzoselenadiazole
SMILESO=[N+]([O-])c1cccc2n[se]nc12
InChIInChI=1S/C6H3N3O2Se/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKeyPUKFAFPOBCMYAI-UHFFFAOYSA-N
MW228.07 g/mol
LogP0.60
Rot. Bonds1

About 4-nitro-2,1,3-benzoselenadiazole

4-nitro-2,1,3-benzoselenadiazole (PubChem CID 4161717) has the molecular formula C6H3N3O2Se and a molecular weight of 228.07 g/mol. Its IUPAC name is 4-nitro-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name4-nitro-2,1,3-benzoselenadiazole
PubChem CID4161717
Molecular FormulaC6H3N3O2Se
Molecular Weight228.07 g/mol
Exact Mass228.94
IUPAC Name4-nitro-2,1,3-benzoselenadiazole
SMILESO=[N+]([O-])c1cccc2n[se]nc12
InChIInChI=1S/C6H3N3O2Se/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKeyPUKFAFPOBCMYAI-UHFFFAOYSA-N
XLogP0.60
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,1,3-benzoselenadiazole?
The IUPAC name of 4-nitro-2,1,3-benzoselenadiazole (CID 4161717) is 4-nitro-2,1,3-benzoselenadiazole.
What is the SMILES notation for 4-nitro-2,1,3-benzoselenadiazole?
The canonical SMILES for 4-nitro-2,1,3-benzoselenadiazole is O=[N+]([O-])c1cccc2n[se]nc12.
What is the InChIKey of 4-nitro-2,1,3-benzoselenadiazole?
The InChIKey is PUKFAFPOBCMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2Se/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H.
What are the key properties of 4-nitro-2,1,3-benzoselenadiazole?
4-nitro-2,1,3-benzoselenadiazole has a molecular weight of 228.07 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,1,3-benzoselenadiazole is sourced from PubChem (CID 4161717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).