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

C18H20Br2N2O — CID 16681819

IUPAC1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESCCCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2cccc21.[Br-]
InChIInChI=1S/C18H20BrN2O.BrH/c1-2-4-16-17-5-3-10-20(17)11-12-21(16)13-18(22)14-6-8-15(19)9-7-14;/h3,5-10H,2,4,11-13H2,1H3;1H/q+1;/p-1
InChIKeyYCSMNKXIVMFEKV-UHFFFAOYSA-M
MW440.18 g/mol
LogP0.75
Rot. Bonds5

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

1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (PubChem CID 16681819) has the molecular formula C18H20Br2N2O and a molecular weight of 440.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
PubChem CID16681819
Molecular FormulaC18H20Br2N2O
Molecular Weight440.18 g/mol
Exact Mass437.99
IUPAC Name1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
SMILESCCCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2cccc21.[Br-]
InChIInChI=1S/C18H20BrN2O.BrH/c1-2-4-16-17-5-3-10-20(17)11-12-21(16)13-18(22)14-6-8-15(19)9-7-14;/h3,5-10H,2,4,11-13H2,1H3;1H/q+1;/p-1
InChIKeyYCSMNKXIVMFEKV-UHFFFAOYSA-M
XLogP0.75
TPSA25.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.18
LogP ≤ 50.75
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-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide (CID 16681819) is 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is CCCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2cccc21.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
The InChIKey is YCSMNKXIVMFEKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20BrN2O.BrH/c1-2-4-16-17-5-3-10-20(17)11-12-21(16)13-18(22)14-6-8-15(19)9-7-14;/h3,5-10H,2,4,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide?
1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide has a molecular weight of 440.18 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide is sourced from PubChem (CID 16681819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).