3-chloro-2-iodo-2,3-dihydropyridine

C5H5ClIN — CID 139495373

IUPAC3-chloro-2-iodo-2,3-dihydropyridine
SMILESClC1C=CC=NC1I
InChIInChI=1S/C5H5ClIN/c6-4-2-1-3-8-5(4)7/h1-5H
InChIKeyANMKUWOCKSYGAC-UHFFFAOYSA-N
MW241.46 g/mol
LogP2.00
Rot. Bonds

About 3-chloro-2-iodo-2,3-dihydropyridine

3-chloro-2-iodo-2,3-dihydropyridine (PubChem CID 139495373) has the molecular formula C5H5ClIN and a molecular weight of 241.46 g/mol. Its IUPAC name is 3-chloro-2-iodo-2,3-dihydropyridine.

Molecular Properties

Compound Name3-chloro-2-iodo-2,3-dihydropyridine
PubChem CID139495373
Molecular FormulaC5H5ClIN
Molecular Weight241.46 g/mol
Exact Mass240.92
IUPAC Name3-chloro-2-iodo-2,3-dihydropyridine
SMILESClC1C=CC=NC1I
InChIInChI=1S/C5H5ClIN/c6-4-2-1-3-8-5(4)7/h1-5H
InChIKeyANMKUWOCKSYGAC-UHFFFAOYSA-N
XLogP2.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-chloro-2-iodo-2,3-dihydropyridine 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 3-chloro-2-iodo-2,3-dihydropyridine?
The IUPAC name of 3-chloro-2-iodo-2,3-dihydropyridine (CID 139495373) is 3-chloro-2-iodo-2,3-dihydropyridine.
What is the SMILES notation for 3-chloro-2-iodo-2,3-dihydropyridine?
The canonical SMILES for 3-chloro-2-iodo-2,3-dihydropyridine is ClC1C=CC=NC1I.
What is the InChIKey of 3-chloro-2-iodo-2,3-dihydropyridine?
The InChIKey is ANMKUWOCKSYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClIN/c6-4-2-1-3-8-5(4)7/h1-5H.
What are the key properties of 3-chloro-2-iodo-2,3-dihydropyridine?
3-chloro-2-iodo-2,3-dihydropyridine has a molecular weight of 241.46 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodo-2,3-dihydropyridine is sourced from PubChem (CID 139495373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).