5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole

C6HBr2N3O2Se — CID 86199374

IUPAC5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole
SMILESO=[N+]([O-])c1c(Br)cc(Br)c2n[se]nc12
InChIInChI=1S/C6HBr2N3O2Se/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeyNTHIIMVHPNAUNV-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.12
Rot. Bonds1

About 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole

5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole (PubChem CID 86199374) has the molecular formula C6HBr2N3O2Se and a molecular weight of 385.86 g/mol. Its IUPAC name is 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole
PubChem CID86199374
Molecular FormulaC6HBr2N3O2Se
Molecular Weight385.86 g/mol
Exact Mass384.76
IUPAC Name5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole
SMILESO=[N+]([O-])c1c(Br)cc(Br)c2n[se]nc12
InChIInChI=1S/C6HBr2N3O2Se/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeyNTHIIMVHPNAUNV-UHFFFAOYSA-N
XLogP2.12
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.12
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 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole?
The IUPAC name of 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole (CID 86199374) is 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole.
What is the SMILES notation for 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole?
The canonical SMILES for 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole is O=[N+]([O-])c1c(Br)cc(Br)c2n[se]nc12.
What is the InChIKey of 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole?
The InChIKey is NTHIIMVHPNAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2N3O2Se/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H.
What are the key properties of 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole?
5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole has a molecular weight of 385.86 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-4-nitro-2,1,3-benzoselenadiazole is sourced from PubChem (CID 86199374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).