5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate

C15H11N3O2 — CID 809809

IUPAC5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate
SMILESO=Cc1c(-[n+]2ccccc2)nc([O-])n1-c1ccccc1
InChIInChI=1S/C15H11N3O2/c19-11-13-14(17-9-5-2-6-10-17)16-15(20)18(13)12-7-3-1-4-8-12/h1-11H
InChIKeyPQEVYUFXLMYMJE-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.04
Rot. Bonds3

About 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate

5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate (PubChem CID 809809) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate.

Molecular Properties

Compound Name5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate
PubChem CID809809
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate
SMILESO=Cc1c(-[n+]2ccccc2)nc([O-])n1-c1ccccc1
InChIInChI=1S/C15H11N3O2/c19-11-13-14(17-9-5-2-6-10-17)16-15(20)18(13)12-7-3-1-4-8-12/h1-11H
InChIKeyPQEVYUFXLMYMJE-UHFFFAOYSA-N
XLogP1.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate?
The IUPAC name of 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate (CID 809809) is 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate.
What is the SMILES notation for 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate?
The canonical SMILES for 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate is O=Cc1c(-[n+]2ccccc2)nc([O-])n1-c1ccccc1.
What is the InChIKey of 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate?
The InChIKey is PQEVYUFXLMYMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-11-13-14(17-9-5-2-6-10-17)16-15(20)18(13)12-7-3-1-4-8-12/h1-11H.
What are the key properties of 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate?
5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate has a molecular weight of 265.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1-phenyl-4-pyridin-1-ium-1-ylimidazol-2-olate is sourced from PubChem (CID 809809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).