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

C15H14INO2 — CID 23312198

IUPAC4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
SMILESCOc1ccc2cc(-c3cc[n+](C)cc3)oc2c1.[I-]
InChIInChI=1S/C15H14NO2.HI/c1-16-7-5-11(6-8-16)14-9-12-3-4-13(17-2)10-15(12)18-14;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyTYFHJRJEKRYZIO-UHFFFAOYSA-M
MW367.19 g/mol
LogP-0.06
Rot. Bonds2

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

4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide (PubChem CID 23312198) has the molecular formula C15H14INO2 and a molecular weight of 367.19 g/mol. Its IUPAC name is 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
PubChem CID23312198
Molecular FormulaC15H14INO2
Molecular Weight367.19 g/mol
Exact Mass367.01
IUPAC Name4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
SMILESCOc1ccc2cc(-c3cc[n+](C)cc3)oc2c1.[I-]
InChIInChI=1S/C15H14NO2.HI/c1-16-7-5-11(6-8-16)14-9-12-3-4-13(17-2)10-15(12)18-14;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyTYFHJRJEKRYZIO-UHFFFAOYSA-M
XLogP-0.06
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide (CID 23312198) is 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide is COc1ccc2cc(-c3cc[n+](C)cc3)oc2c1.[I-].
What is the InChIKey of 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
The InChIKey is TYFHJRJEKRYZIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14NO2.HI/c1-16-7-5-11(6-8-16)14-9-12-3-4-13(17-2)10-15(12)18-14;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide?
4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide has a molecular weight of 367.19 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 23312198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).