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

C12H12ClN2O+ — CID 139737203

IUPAC1-benzyl-2-(chloromethoxy)pyrazin-1-ium
SMILESClCOc1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C12H12ClN2O/c13-10-16-12-8-14-6-7-15(12)9-11-4-2-1-3-5-11/h1-8H,9-10H2/q+1
InChIKeyAYUBLKAQQCZEQP-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.99
Rot. Bonds4

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

1-benzyl-2-(chloromethoxy)pyrazin-1-ium (PubChem CID 139737203) has the molecular formula C12H12ClN2O+ and a molecular weight of 235.69 g/mol. Its IUPAC name is 1-benzyl-2-(chloromethoxy)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-(chloromethoxy)pyrazin-1-ium
PubChem CID139737203
Molecular FormulaC12H12ClN2O+
Molecular Weight235.69 g/mol
Exact Mass235.06
IUPAC Name1-benzyl-2-(chloromethoxy)pyrazin-1-ium
SMILESClCOc1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C12H12ClN2O/c13-10-16-12-8-14-6-7-15(12)9-11-4-2-1-3-5-11/h1-8H,9-10H2/q+1
InChIKeyAYUBLKAQQCZEQP-UHFFFAOYSA-N
XLogP1.99
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
1-benzyl-2-(tribromomethyl)pyrazin-1-ium
CID 139735523
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735452
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
CID 139736813
1-benzyl-2-(chloromethoxy)quinolin-1-ium
CID 139742334
1-benzyl-2-prop-1-en-2-ylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735933
1-benzyl-2-(tribromomethyl)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735522
1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
CID 139737132
1-benzyl-2-(trichloromethyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738342
2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium
CID 139736396
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(chloromethoxy)pyrazin-1-ium?
The IUPAC name of 1-benzyl-2-(chloromethoxy)pyrazin-1-ium (CID 139737203) is 1-benzyl-2-(chloromethoxy)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-2-(chloromethoxy)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-2-(chloromethoxy)pyrazin-1-ium is ClCOc1cncc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(chloromethoxy)pyrazin-1-ium?
The InChIKey is AYUBLKAQQCZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN2O/c13-10-16-12-8-14-6-7-15(12)9-11-4-2-1-3-5-11/h1-8H,9-10H2/q+1.
What are the key properties of 1-benzyl-2-(chloromethoxy)pyrazin-1-ium?
1-benzyl-2-(chloromethoxy)pyrazin-1-ium has a molecular weight of 235.69 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(chloromethoxy)pyrazin-1-ium is sourced from PubChem (CID 139737203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).