1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide

C18H21BrN2O — CID 12005772

IUPAC1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESCCCC1=[N+](CC(=O)c2ccccc2)CCn2cccc21.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-2-7-16-17-10-6-11-19(17)12-13-20(16)14-18(21)15-8-4-3-5-9-15;/h3-6,8-11H,2,7,12-14H2,1H3;1H/q+1;/p-1
InChIKeyUBGUAOKZRYHCOF-UHFFFAOYSA-M
MW361.28 g/mol
LogP-0.01
Rot. Bonds5

About 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide

1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (PubChem CID 12005772) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
PubChem CID12005772
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESCCCC1=[N+](CC(=O)c2ccccc2)CCn2cccc21.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-2-7-16-17-10-6-11-19(17)12-13-20(16)14-18(21)15-8-4-3-5-9-15;/h3-6,8-11H,2,7,12-14H2,1H3;1H/q+1;/p-1
InChIKeyUBGUAOKZRYHCOF-UHFFFAOYSA-M
XLogP-0.01
TPSA25.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'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-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (CID 12005772) is 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is CCCC1=[N+](CC(=O)c2ccccc2)CCn2cccc21.[Br-].
What is the InChIKey of 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The InChIKey is UBGUAOKZRYHCOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O.BrH/c1-2-7-16-17-10-6-11-19(17)12-13-20(16)14-18(21)15-8-4-3-5-9-15;/h3-6,8-11H,2,7,12-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide has a molecular weight of 361.28 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is sourced from PubChem (CID 12005772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).