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

C16H19N2O2+ — CID 1397654

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

1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one (PubChem CID 1397654) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
• PubChem CID: 1397654
• Molecular Formula: C16H19N2O2+
• Molecular Weight: 271.34 g/mol
• Exact Mass: 271.14
• IUPAC Name: 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
• SMILES: COc1ccc(-c2c[n+](CC(C)=O)c3n2CCC3)cc1
• InChI: InChI=1S/C16H19N2O2/c1-12(19)10-17-11-15(18-9-3-4-16(17)18)13-5-7-14(20-2)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3/q+1
• InChIKey: LOSXWUBEQHWPAY-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 35.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.34
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one?

The IUPAC name of 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one (CID 1397654) is 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one.

What is the SMILES notation for 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one?

The canonical SMILES for 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one is COc1ccc(-c2c[n+](CC(C)=O)c3n2CCC3)cc1.

What is the InChIKey of 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one?

The InChIKey is LOSXWUBEQHWPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O2/c1-12(19)10-17-11-15(18-9-3-4-16(17)18)13-5-7-14(20-2)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3/q+1.

What are the key properties of 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one?

1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one has a molecular weight of 271.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one is sourced from PubChem (CID 1397654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).