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

C21H20ClN3O4 — CID 46877452

IUPAC2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H20N3O4.ClH/c1-28-18-10-6-15(7-11-18)19-13-22(21-3-2-12-23(19)21)14-20(25)16-4-8-17(9-5-16)24(26)27;/h4-11,13H,2-3,12,14H2,1H3;1H/q+1;/p-1
InChIKeyKCHASCAGNGXBEO-UHFFFAOYSA-M
MW413.86 g/mol
LogP0.19
Rot. Bonds6

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

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride (PubChem CID 46877452) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
PubChem CID46877452
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H20N3O4.ClH/c1-28-18-10-6-15(7-11-18)19-13-22(21-3-2-12-23(19)21)14-20(25)16-4-8-17(9-5-16)24(26)27;/h4-11,13H,2-3,12,14H2,1H3;1H/q+1;/p-1
InChIKeyKCHASCAGNGXBEO-UHFFFAOYSA-M
XLogP0.19
TPSA78.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride?
The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride (CID 46877452) is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride is COc1ccc(-c2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride?
The InChIKey is KCHASCAGNGXBEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N3O4.ClH/c1-28-18-10-6-15(7-11-18)19-13-22(21-3-2-12-23(19)21)14-20(25)16-4-8-17(9-5-16)24(26)27;/h4-11,13H,2-3,12,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride?
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride has a molecular weight of 413.86 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride is sourced from PubChem (CID 46877452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).