4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide

C14H11ClINO — CID 23312255

IUPAC4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(-c2cc3ccc(Cl)cc3o2)cc1.[I-]
InChIInChI=1S/C14H11ClNO.HI/c1-16-6-4-10(5-7-16)13-8-11-2-3-12(15)9-14(11)17-13;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyLZTPOLFLUKOMAE-UHFFFAOYSA-M
MW371.61 g/mol
LogP0.58
Rot. Bonds1

About 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide

4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide (PubChem CID 23312255) has the molecular formula C14H11ClINO and a molecular weight of 371.61 g/mol. Its IUPAC name is 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
PubChem CID23312255
Molecular FormulaC14H11ClINO
Molecular Weight371.61 g/mol
Exact Mass370.96
IUPAC Name4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(-c2cc3ccc(Cl)cc3o2)cc1.[I-]
InChIInChI=1S/C14H11ClNO.HI/c1-16-6-4-10(5-7-16)13-8-11-2-3-12(15)9-14(11)17-13;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyLZTPOLFLUKOMAE-UHFFFAOYSA-M
XLogP0.58
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 50.58
H-Bond Donors ≤ 50
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-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide (CID 23312255) is 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide is C[n+]1ccc(-c2cc3ccc(Cl)cc3o2)cc1.[I-].
What is the InChIKey of 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The InChIKey is LZTPOLFLUKOMAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClNO.HI/c1-16-6-4-10(5-7-16)13-8-11-2-3-12(15)9-14(11)17-13;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide has a molecular weight of 371.61 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 23312255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).