2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide

C19H23BrN2O2 — CID 44656371

IUPAC2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1.[Br-]
InChIInChI=1S/C19H23N2O2.BrH/c1-4-23-17-8-6-16(7-9-17)19(22)13-20-11-12-21-14(2)5-10-18(21)15(20)3;/h5-10H,4,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyWRVSVRWPFTUKIF-UHFFFAOYSA-M
MW391.31 g/mol
LogP-0.08
Rot. Bonds5

About 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide

2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide (PubChem CID 44656371) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide
PubChem CID44656371
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1.[Br-]
InChIInChI=1S/C19H23N2O2.BrH/c1-4-23-17-8-6-16(7-9-17)19(22)13-20-11-12-21-14(2)5-10-18(21)15(20)3;/h5-10H,4,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyWRVSVRWPFTUKIF-UHFFFAOYSA-M
XLogP-0.08
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The IUPAC name of 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide (CID 44656371) is 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide is CCOc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1.[Br-].
What is the InChIKey of 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The InChIKey is WRVSVRWPFTUKIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O2.BrH/c1-4-23-17-8-6-16(7-9-17)19(22)13-20-11-12-21-14(2)5-10-18(21)15(20)3;/h5-10H,4,11-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide?
2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide has a molecular weight of 391.31 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)-1-(4-ethoxyphenyl)ethanone bromide is sourced from PubChem (CID 44656371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).