3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium

C17H14BrN2+ — CID 21204212

IUPAC3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium
SMILESC[n+]1c(-c2ccccc2)c(Br)n2c1-c1ccccc1C2
InChIInChI=1S/C17H14BrN2/c1-19-15(12-7-3-2-4-8-12)16(18)20-11-13-9-5-6-10-14(13)17(19)20/h2-10H,11H2,1H3/q+1
InChIKeyQAJGZBUPMFWLDD-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.77
Rot. Bonds1

About 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium

3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium (PubChem CID 21204212) has the molecular formula C17H14BrN2+ and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium.

Molecular Properties

Compound Name3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium
PubChem CID21204212
Molecular FormulaC17H14BrN2+
Molecular Weight326.22 g/mol
Exact Mass325.03
IUPAC Name3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium
SMILESC[n+]1c(-c2ccccc2)c(Br)n2c1-c1ccccc1C2
InChIInChI=1S/C17H14BrN2/c1-19-15(12-7-3-2-4-8-12)16(18)20-11-13-9-5-6-10-14(13)17(19)20/h2-10H,11H2,1H3/q+1
InChIKeyQAJGZBUPMFWLDD-UHFFFAOYSA-N
XLogP3.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium?
The IUPAC name of 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium (CID 21204212) is 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium.
What is the SMILES notation for 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium?
The canonical SMILES for 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium is C[n+]1c(-c2ccccc2)c(Br)n2c1-c1ccccc1C2.
What is the InChIKey of 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium?
The InChIKey is QAJGZBUPMFWLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN2/c1-19-15(12-7-3-2-4-8-12)16(18)20-11-13-9-5-6-10-14(13)17(19)20/h2-10H,11H2,1H3/q+1.
What are the key properties of 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium?
3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium has a molecular weight of 326.22 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-2-phenyl-5H-imidazo[2,1-a]isoindol-1-ium is sourced from PubChem (CID 21204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).