4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

C6H2BrN3O4 — CID 46498851

IUPAC4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(Br)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2BrN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H
InChIKeyXHEPCVZQXFEXGH-UHFFFAOYSA-N
MW260.00 g/mol
LogP1.13
Rot. Bonds1

About 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 46498851) has the molecular formula C6H2BrN3O4 and a molecular weight of 260.00 g/mol. Its IUPAC name is 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID46498851
Molecular FormulaC6H2BrN3O4
Molecular Weight260.00 g/mol
Exact Mass258.92
IUPAC Name4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(Br)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2BrN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H
InChIKeyXHEPCVZQXFEXGH-UHFFFAOYSA-N
XLogP1.13
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.00
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 46498851) is 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is O=[N+]([O-])c1ccc(Br)c2c1no[n+]2[O-].
What is the InChIKey of 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is XHEPCVZQXFEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H.
What are the key properties of 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 260.00 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 46498851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).