3-(1-methylpyridin-1-ium-3-yl)phenol iodide

C12H12INO — CID 24799785

IUPAC3-(1-methylpyridin-1-ium-3-yl)phenol iodide
SMILESC[n+]1cccc(-c2cccc(O)c2)c1.[I-]
InChIInChI=1S/C12H11NO.HI/c1-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2-9H,1H3;1H
InChIKeyNBPHWNFFKBEZTJ-UHFFFAOYSA-N
MW313.14 g/mol
LogP-1.11
Rot. Bonds1

About 3-(1-methylpyridin-1-ium-3-yl)phenol iodide

3-(1-methylpyridin-1-ium-3-yl)phenol iodide (PubChem CID 24799785) has the molecular formula C12H12INO and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)phenol iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)phenol iodide
PubChem CID24799785
Molecular FormulaC12H12INO
Molecular Weight313.14 g/mol
Exact Mass313.00
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)phenol iodide
SMILESC[n+]1cccc(-c2cccc(O)c2)c1.[I-]
InChIInChI=1S/C12H11NO.HI/c1-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2-9H,1H3;1H
InChIKeyNBPHWNFFKBEZTJ-UHFFFAOYSA-N
XLogP-1.11
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 5-1.11
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 3-(1-methylpyridin-1-ium-3-yl)phenol iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)phenol iodide (CID 24799785) is 3-(1-methylpyridin-1-ium-3-yl)phenol iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)phenol iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)phenol iodide is C[n+]1cccc(-c2cccc(O)c2)c1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)phenol iodide?
The InChIKey is NBPHWNFFKBEZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.HI/c1-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2-9H,1H3;1H.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)phenol iodide?
3-(1-methylpyridin-1-ium-3-yl)phenol iodide has a molecular weight of 313.14 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)phenol iodide is sourced from PubChem (CID 24799785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).