2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide

C11H10ClIN2 — CID 10854065

IUPAC2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide
SMILESC[n+]1cccc(-c2ccc(Cl)nc2)c1.[I-]
InChIInChI=1S/C11H10ClN2.HI/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyBETRBIBSIPQGEP-UHFFFAOYSA-M
MW332.57 g/mol
LogP-0.77
Rot. Bonds1

About 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide

2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide (PubChem CID 10854065) has the molecular formula C11H10ClIN2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide.

Molecular Properties

Compound Name2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide
PubChem CID10854065
Molecular FormulaC11H10ClIN2
Molecular Weight332.57 g/mol
Exact Mass331.96
IUPAC Name2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide
SMILESC[n+]1cccc(-c2ccc(Cl)nc2)c1.[I-]
InChIInChI=1S/C11H10ClN2.HI/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyBETRBIBSIPQGEP-UHFFFAOYSA-M
XLogP-0.77
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide?
The IUPAC name of 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide (CID 10854065) is 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide.
What is the SMILES notation for 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide?
The canonical SMILES for 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide is C[n+]1cccc(-c2ccc(Cl)nc2)c1.[I-].
What is the InChIKey of 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide?
The InChIKey is BETRBIBSIPQGEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10ClN2.HI/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9;/h2-8H,1H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide?
2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide has a molecular weight of 332.57 g/mol, XLogP of -0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine iodide is sourced from PubChem (CID 10854065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).