2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide

C21H20BrClN2O2 — CID 44661714

IUPAC2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1.[Br-]
InChIInChI=1S/C21H20ClN2O2.BrH/c1-26-18-5-2-4-16(12-18)20(25)14-23-13-19(24-11-3-6-21(23)24)15-7-9-17(22)10-8-15;/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3;1H/q+1;/p-1
InChIKeyIARSCWSNVNVLAJ-UHFFFAOYSA-M
MW447.76 g/mol
LogP0.94
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide (PubChem CID 44661714) has the molecular formula C21H20BrClN2O2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
PubChem CID44661714
Molecular FormulaC21H20BrClN2O2
Molecular Weight447.76 g/mol
Exact Mass446.04
IUPAC Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1.[Br-]
InChIInChI=1S/C21H20ClN2O2.BrH/c1-26-18-5-2-4-16(12-18)20(25)14-23-13-19(24-11-3-6-21(23)24)15-7-9-17(22)10-8-15;/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3;1H/q+1;/p-1
InChIKeyIARSCWSNVNVLAJ-UHFFFAOYSA-M
XLogP0.94
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 56726113
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1398854
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 44665841
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 2326863
1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
CID 1397654
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1397853
2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
CID 56728383
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 44662656

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide (CID 44661714) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide is COc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1.[Br-].
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide?
The InChIKey is IARSCWSNVNVLAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN2O2.BrH/c1-26-18-5-2-4-16(12-18)20(25)14-23-13-19(24-11-3-6-21(23)24)15-7-9-17(22)10-8-15;/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide?
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide has a molecular weight of 447.76 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 44661714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).