1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide

C12H12BrN2O+ — CID 126958750

IUPAC1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccncc1)c1ccccc1
InChIInChI=1S/C12H11N2O.BrH/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14;/h1-9H,10H2;1H/q+1;
InChIKeyLATAPHUANPKTTI-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.83
Rot. Bonds3

About 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide

1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide (PubChem CID 126958750) has the molecular formula C12H12BrN2O+ and a molecular weight of 280.15 g/mol. Its IUPAC name is 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide.

Molecular Properties

Compound Name1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
PubChem CID126958750
Molecular FormulaC12H12BrN2O+
Molecular Weight280.15 g/mol
Exact Mass279.01
IUPAC Name1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccncc1)c1ccccc1
InChIInChI=1S/C12H11N2O.BrH/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14;/h1-9H,10H2;1H/q+1;
InChIKeyLATAPHUANPKTTI-UHFFFAOYSA-N
XLogP1.83
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
CID 139735864
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
CID 87377730
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139735550
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide?
The IUPAC name of 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide (CID 126958750) is 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide.
What is the SMILES notation for 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide?
The canonical SMILES for 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide is Br.O=C(C[n+]1ccncc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide?
The InChIKey is LATAPHUANPKTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O.BrH/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14;/h1-9H,10H2;1H/q+1;.
What are the key properties of 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide?
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide has a molecular weight of 280.15 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide is sourced from PubChem (CID 126958750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).