2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride

C21H20Cl3N3O2 — CID 131666361

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride
SMILESCOc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl
InChIInChI=1S/C21H19Cl2N3O2.ClH/c1-28-19-6-3-2-5-17(19)24-20(27)13-25-12-18(26-10-4-7-21(25)26)14-8-9-15(22)16(23)11-14;/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;1H
InChIKeyDRFOTZPVDWBMFV-UHFFFAOYSA-N
MW452.77 g/mol
LogP4.22
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride (PubChem CID 131666361) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride
PubChem CID131666361
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride
SMILESCOc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl
InChIInChI=1S/C21H19Cl2N3O2.ClH/c1-28-19-6-3-2-5-17(19)24-20(27)13-25-12-18(26-10-4-7-21(25)26)14-8-9-15(22)16(23)11-14;/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;1H
InChIKeyDRFOTZPVDWBMFV-UHFFFAOYSA-N
XLogP4.22
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride (CID 131666361) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride is COc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride?
The InChIKey is DRFOTZPVDWBMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2.ClH/c1-28-19-6-3-2-5-17(19)24-20(27)13-25-12-18(26-10-4-7-21(25)26)14-8-9-15(22)16(23)11-14;/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;1H.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride has a molecular weight of 452.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride is sourced from PubChem (CID 131666361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).