1-benzyl-2-(tribromomethyl)pyrazin-1-ium

C12H10Br3N2+ — CID 139735523

IUPAC1-benzyl-2-(tribromomethyl)pyrazin-1-ium
SMILESBrC(Br)(Br)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C12H10Br3N2/c13-12(14,15)11-8-16-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1
InChIKeyRIFMLJIZDPEYAY-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.71
Rot. Bonds2

About 1-benzyl-2-(tribromomethyl)pyrazin-1-ium

1-benzyl-2-(tribromomethyl)pyrazin-1-ium (PubChem CID 139735523) has the molecular formula C12H10Br3N2+ and a molecular weight of 421.94 g/mol. Its IUPAC name is 1-benzyl-2-(tribromomethyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-(tribromomethyl)pyrazin-1-ium
PubChem CID139735523
Molecular FormulaC12H10Br3N2+
Molecular Weight421.94 g/mol
Exact Mass418.84
IUPAC Name1-benzyl-2-(tribromomethyl)pyrazin-1-ium
SMILESBrC(Br)(Br)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C12H10Br3N2/c13-12(14,15)11-8-16-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1
InChIKeyRIFMLJIZDPEYAY-UHFFFAOYSA-N
XLogP3.71
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-2-(tribromomethyl)pyrazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-(tribromomethyl)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735522
1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
1-benzyl-2-(chloromethoxy)pyrazin-1-ium
CID 139737203
1-benzyl-2-(trichloromethyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738342
1-benzyl-2-bromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736735
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735452
1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
CID 139737132
1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737155
1-benzyl-2-(4-bromophenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735875
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
CID 139736813
2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium
CID 139736396

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(tribromomethyl)pyrazin-1-ium?
The IUPAC name of 1-benzyl-2-(tribromomethyl)pyrazin-1-ium (CID 139735523) is 1-benzyl-2-(tribromomethyl)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-2-(tribromomethyl)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-2-(tribromomethyl)pyrazin-1-ium is BrC(Br)(Br)c1cncc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(tribromomethyl)pyrazin-1-ium?
The InChIKey is RIFMLJIZDPEYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3N2/c13-12(14,15)11-8-16-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1.
What are the key properties of 1-benzyl-2-(tribromomethyl)pyrazin-1-ium?
1-benzyl-2-(tribromomethyl)pyrazin-1-ium has a molecular weight of 421.94 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(tribromomethyl)pyrazin-1-ium is sourced from PubChem (CID 139735523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).