3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium

C8H4Br2N6O6 — CID 10527054

IUPAC3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CBr)c1CBr
InChIInChI=1S/C8H4Br2N6O6/c9-1-3-5(11-20-14(3)17)7-8(16(19)22-13-7)6-4(2-10)15(18)21-12-6/h1-2H2
InChIKeyOADNRSROLLCCOX-UHFFFAOYSA-N
MW439.96 g/mol
LogP-0.33
Rot. Bonds4

About 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium

3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 10527054) has the molecular formula C8H4Br2N6O6 and a molecular weight of 439.96 g/mol. Its IUPAC name is 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID10527054
Molecular FormulaC8H4Br2N6O6
Molecular Weight439.96 g/mol
Exact Mass437.86
IUPAC Name3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CBr)c1CBr
InChIInChI=1S/C8H4Br2N6O6/c9-1-3-5(11-20-14(3)17)7-8(16(19)22-13-7)6-4(2-10)15(18)21-12-6/h1-2H2
InChIKeyOADNRSROLLCCOX-UHFFFAOYSA-N
XLogP-0.33
TPSA158.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 10527054) is 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CBr)c1CBr.
What is the InChIKey of 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is OADNRSROLLCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N6O6/c9-1-3-5(11-20-14(3)17)7-8(16(19)22-13-7)6-4(2-10)15(18)21-12-6/h1-2H2.
What are the key properties of 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 439.96 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-(bromomethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 10527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).