2-bromoimidazol-2-ylium

C3H2BrN2+ — CID 91201087

IUPAC2-bromoimidazol-2-ylium
SMILESBr[C+]1N=CC=N1
InChIInChI=1S/C3H2BrN2/c4-3-5-1-2-6-3/h1-2H/q+1
InChIKeyQOGXQTBPJBLVDM-UHFFFAOYSA-N
MW145.97 g/mol
LogP0.98
Rot. Bonds

About 2-bromoimidazol-2-ylium

2-bromoimidazol-2-ylium (PubChem CID 91201087) has the molecular formula C3H2BrN2+ and a molecular weight of 145.97 g/mol. Its IUPAC name is 2-bromoimidazol-2-ylium.

Molecular Properties

Compound Name2-bromoimidazol-2-ylium
PubChem CID91201087
Molecular FormulaC3H2BrN2+
Molecular Weight145.97 g/mol
Exact Mass144.94
IUPAC Name2-bromoimidazol-2-ylium
SMILESBr[C+]1N=CC=N1
InChIInChI=1S/C3H2BrN2/c4-3-5-1-2-6-3/h1-2H/q+1
InChIKeyQOGXQTBPJBLVDM-UHFFFAOYSA-N
XLogP0.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.97
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoimidazol-2-ylium?
The IUPAC name of 2-bromoimidazol-2-ylium (CID 91201087) is 2-bromoimidazol-2-ylium.
What is the SMILES notation for 2-bromoimidazol-2-ylium?
The canonical SMILES for 2-bromoimidazol-2-ylium is Br[C+]1N=CC=N1.
What is the InChIKey of 2-bromoimidazol-2-ylium?
The InChIKey is QOGXQTBPJBLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN2/c4-3-5-1-2-6-3/h1-2H/q+1.
What are the key properties of 2-bromoimidazol-2-ylium?
2-bromoimidazol-2-ylium has a molecular weight of 145.97 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoimidazol-2-ylium is sourced from PubChem (CID 91201087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).