1-oxidopyrazin-1-ium;hydrobromide

C4H5BrN2O — CID 175296083

IUPAC1-oxidopyrazin-1-ium;hydrobromide
SMILESBr.[O-][n+]1ccncc1
InChIInChI=1S/C4H4N2O.BrH/c7-6-3-1-5-2-4-6;/h1-4H;1H
InChIKeySEVYRJWRISKGNH-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.29
Rot. Bonds

About 1-oxidopyrazin-1-ium;hydrobromide

1-oxidopyrazin-1-ium;hydrobromide (PubChem CID 175296083) has the molecular formula C4H5BrN2O and a molecular weight of 177.00 g/mol. Its IUPAC name is 1-oxidopyrazin-1-ium;hydrobromide.

Molecular Properties

Compound Name1-oxidopyrazin-1-ium;hydrobromide
PubChem CID175296083
Molecular FormulaC4H5BrN2O
Molecular Weight177.00 g/mol
Exact Mass175.96
IUPAC Name1-oxidopyrazin-1-ium;hydrobromide
SMILESBr.[O-][n+]1ccncc1
InChIInChI=1S/C4H4N2O.BrH/c7-6-3-1-5-2-4-6;/h1-4H;1H
InChIKeySEVYRJWRISKGNH-UHFFFAOYSA-N
XLogP0.29
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-ethyl-1-oxidopyrazin-1-ium
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methane;1-oxidopyridin-1-ium
CID 70415464
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CID 13001057

Frequently Asked Questions

What is the IUPAC name of 1-oxidopyrazin-1-ium;hydrobromide?
The IUPAC name of 1-oxidopyrazin-1-ium;hydrobromide (CID 175296083) is 1-oxidopyrazin-1-ium;hydrobromide.
What is the SMILES notation for 1-oxidopyrazin-1-ium;hydrobromide?
The canonical SMILES for 1-oxidopyrazin-1-ium;hydrobromide is Br.[O-][n+]1ccncc1.
What is the InChIKey of 1-oxidopyrazin-1-ium;hydrobromide?
The InChIKey is SEVYRJWRISKGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O.BrH/c7-6-3-1-5-2-4-6;/h1-4H;1H.
What are the key properties of 1-oxidopyrazin-1-ium;hydrobromide?
1-oxidopyrazin-1-ium;hydrobromide has a molecular weight of 177.00 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyrazin-1-ium;hydrobromide is sourced from PubChem (CID 175296083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).