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

C21H20ClN2O2+ — CID 1389162

IUPAC2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1
InChIInChI=1S/C21H20ClN2O2/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/q+1
InChIKeyKHQPNAJWOPEPJI-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.93
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone (PubChem CID 1389162) has the molecular formula C21H20ClN2O2+ and a molecular weight of 367.86 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.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
PubChem CID1389162
Molecular FormulaC21H20ClN2O2+
Molecular Weight367.86 g/mol
Exact Mass367.12
IUPAC Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1
InChIInChI=1S/C21H20ClN2O2/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/q+1
InChIKeyKHQPNAJWOPEPJI-UHFFFAOYSA-N
XLogP3.93
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.93
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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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?
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 (CID 1389162) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone.
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?
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 is COc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1.
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?
The InChIKey is KHQPNAJWOPEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN2O2/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/q+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?
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 367.86 g/mol, XLogP of 3.93, 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 is sourced from PubChem (CID 1389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).