4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

C9H4BrN3O2 — CID 25269037

IUPAC4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)no[n+]1[O-]
InChIInChI=1S/C9H4BrN3O2/c10-7-3-1-6(2-4-7)9-8(5-11)13(14)15-12-9/h1-4H
InChIKeyIJZDOWKMNHCYCN-UHFFFAOYSA-N
MW266.05 g/mol
LogP1.61
Rot. Bonds1

About 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 25269037) has the molecular formula C9H4BrN3O2 and a molecular weight of 266.05 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID25269037
Molecular FormulaC9H4BrN3O2
Molecular Weight266.05 g/mol
Exact Mass264.95
IUPAC Name4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)no[n+]1[O-]
InChIInChI=1S/C9H4BrN3O2/c10-7-3-1-6(2-4-7)9-8(5-11)13(14)15-12-9/h1-4H
InChIKeyIJZDOWKMNHCYCN-UHFFFAOYSA-N
XLogP1.61
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.05
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 25269037) is 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)no[n+]1[O-].
What is the InChIKey of 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is IJZDOWKMNHCYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3O2/c10-7-3-1-6(2-4-7)9-8(5-11)13(14)15-12-9/h1-4H.
What are the key properties of 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 266.05 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 25269037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).