2-chloro-2-methyl-1H-pyridin-1-ium iodide

C6H9ClIN — CID 19964168

IUPAC2-chloro-2-methyl-1H-pyridin-1-ium iodide
SMILESCC1(Cl)C=CC=C[NH2+]1.[I-]
InChIInChI=1S/C6H8ClN.HI/c1-6(7)4-2-3-5-8-6;/h2-5,8H,1H3;1H
InChIKeyOVWISOCGSPLVTH-UHFFFAOYSA-N
MW257.50 g/mol
LogP-2.41
Rot. Bonds

About 2-chloro-2-methyl-1H-pyridin-1-ium iodide

2-chloro-2-methyl-1H-pyridin-1-ium iodide (PubChem CID 19964168) has the molecular formula C6H9ClIN and a molecular weight of 257.50 g/mol. Its IUPAC name is 2-chloro-2-methyl-1H-pyridin-1-ium iodide.

Molecular Properties

Compound Name2-chloro-2-methyl-1H-pyridin-1-ium iodide
PubChem CID19964168
Molecular FormulaC6H9ClIN
Molecular Weight257.50 g/mol
Exact Mass256.95
IUPAC Name2-chloro-2-methyl-1H-pyridin-1-ium iodide
SMILESCC1(Cl)C=CC=C[NH2+]1.[I-]
InChIInChI=1S/C6H8ClN.HI/c1-6(7)4-2-3-5-8-6;/h2-5,8H,1H3;1H
InChIKeyOVWISOCGSPLVTH-UHFFFAOYSA-N
XLogP-2.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.50
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-chloro-2-methyl-1H-pyridin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methyl-1H-pyridin-1-ium iodide?
The IUPAC name of 2-chloro-2-methyl-1H-pyridin-1-ium iodide (CID 19964168) is 2-chloro-2-methyl-1H-pyridin-1-ium iodide.
What is the SMILES notation for 2-chloro-2-methyl-1H-pyridin-1-ium iodide?
The canonical SMILES for 2-chloro-2-methyl-1H-pyridin-1-ium iodide is CC1(Cl)C=CC=C[NH2+]1.[I-].
What is the InChIKey of 2-chloro-2-methyl-1H-pyridin-1-ium iodide?
The InChIKey is OVWISOCGSPLVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN.HI/c1-6(7)4-2-3-5-8-6;/h2-5,8H,1H3;1H.
What are the key properties of 2-chloro-2-methyl-1H-pyridin-1-ium iodide?
2-chloro-2-methyl-1H-pyridin-1-ium iodide has a molecular weight of 257.50 g/mol, XLogP of -2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-1H-pyridin-1-ium iodide is sourced from PubChem (CID 19964168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).