4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide

C14H13BrINO — CID 24761569

IUPAC4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1ccccc1/C=C/c1cc(Br)ccc1O.[I-]
InChIInChI=1S/C14H12BrNO.HI/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17;/h2-10H,1H3;1H
InChIKeyLAUPNYVRVIUWGU-UHFFFAOYSA-N
MW418.07 g/mol
LogP0.15
Rot. Bonds2

About 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide

4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide (PubChem CID 24761569) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
PubChem CID24761569
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1ccccc1/C=C/c1cc(Br)ccc1O.[I-]
InChIInChI=1S/C14H12BrNO.HI/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17;/h2-10H,1H3;1H
InChIKeyLAUPNYVRVIUWGU-UHFFFAOYSA-N
XLogP0.15
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide (CID 24761569) is 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide is C[n+]1ccccc1/C=C/c1cc(Br)ccc1O.[I-].
What is the InChIKey of 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is LAUPNYVRVIUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO.HI/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17;/h2-10H,1H3;1H.
What are the key properties of 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide?
4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 418.07 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 24761569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).