3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium

C10H9BrN2O2 — CID 134524162

IUPAC3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1ccc(-c2no[n+]([O-])c2CBr)cc1
InChIInChI=1S/C10H9BrN2O2/c1-7-2-4-8(5-3-7)10-9(6-11)13(14)15-12-10/h2-5H,6H2,1H3
InChIKeyMGIPPSCCRZUJBK-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.18
Rot. Bonds2

About 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium

3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 134524162) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID134524162
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1ccc(-c2no[n+]([O-])c2CBr)cc1
InChIInChI=1S/C10H9BrN2O2/c1-7-2-4-8(5-3-7)10-9(6-11)13(14)15-12-10/h2-5H,6H2,1H3
InChIKeyMGIPPSCCRZUJBK-UHFFFAOYSA-N
XLogP2.18
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 134524162) is 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is Cc1ccc(-c2no[n+]([O-])c2CBr)cc1.
What is the InChIKey of 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is MGIPPSCCRZUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-7-2-4-8(5-3-7)10-9(6-11)13(14)15-12-10/h2-5H,6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 269.10 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 134524162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).