1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide

C21H17BrN2O — CID 146048640

IUPAC1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESO=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H17N2O.BrH/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyJEHDCTBIRBDVTI-UHFFFAOYSA-M
MW393.28 g/mol
LogP0.78
Rot. Bonds4

About 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide

1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (PubChem CID 146048640) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
PubChem CID146048640
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESO=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H17N2O.BrH/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyJEHDCTBIRBDVTI-UHFFFAOYSA-M
XLogP0.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (CID 146048640) is 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is O=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The InChIKey is JEHDCTBIRBDVTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17N2O.BrH/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18;/h1-15H,16H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide has a molecular weight of 393.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is sourced from PubChem (CID 146048640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).