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

C21H20ClN2O+ — CID 2009923

IUPAC1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C21H20ClN2O/c1-15-8-10-16(11-9-15)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1
InChIKeyNXLAWPCIXXQZKG-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.23
Rot. Bonds4

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

1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 2009923) has the molecular formula C21H20ClN2O+ and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
PubChem CID2009923
Molecular FormulaC21H20ClN2O+
Molecular Weight351.86 g/mol
Exact Mass351.13
IUPAC Name1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C21H20ClN2O/c1-15-8-10-16(11-9-15)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1
InChIKeyNXLAWPCIXXQZKG-UHFFFAOYSA-N
XLogP4.23
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.23
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-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 2009923) is 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is Cc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The InChIKey is NXLAWPCIXXQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN2O/c1-15-8-10-16(11-9-15)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1.
What are the key properties of 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 351.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 2009923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).