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

C20H16Br2Cl2N2O — CID 45052787

IUPAC1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+]2c1CCC2)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C20H16BrCl2N2O.BrH/c21-15-6-3-13(4-7-15)19(26)12-25-18(11-24-9-1-2-20(24)25)14-5-8-16(22)17(23)10-14;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1
InChIKeyZKYWUNJKVMTCCV-UHFFFAOYSA-M
MW531.08 g/mol
LogP2.35
Rot. Bonds4

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

1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide (PubChem CID 45052787) has the molecular formula C20H16Br2Cl2N2O and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide
PubChem CID45052787
Molecular FormulaC20H16Br2Cl2N2O
Molecular Weight531.08 g/mol
Exact Mass527.90
IUPAC Name1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+]2c1CCC2)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C20H16BrCl2N2O.BrH/c21-15-6-3-13(4-7-15)19(26)12-25-18(11-24-9-1-2-20(24)25)14-5-8-16(22)17(23)10-14;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1
InChIKeyZKYWUNJKVMTCCV-UHFFFAOYSA-M
XLogP2.35
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 52.35
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-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide (CID 45052787) is 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide is O=C(Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+]2c1CCC2)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide?
The InChIKey is ZKYWUNJKVMTCCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16BrCl2N2O.BrH/c21-15-6-3-13(4-7-15)19(26)12-25-18(11-24-9-1-2-20(24)25)14-5-8-16(22)17(23)10-14;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide?
1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide has a molecular weight of 531.08 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[2-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl]ethanone bromide is sourced from PubChem (CID 45052787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).