3-bromo-3-chloro-2H-pyridine

C5H5BrClN — CID 66986332

IUPAC3-bromo-3-chloro-2H-pyridine
SMILESClC1(Br)C=CC=NC1
InChIInChI=1S/C5H5BrClN/c6-5(7)2-1-3-8-4-5/h1-3H,4H2
InChIKeyXLXFWAQWGPCAAT-UHFFFAOYSA-N
MW194.46 g/mol
LogP1.96
Rot. Bonds

About 3-bromo-3-chloro-2H-pyridine

3-bromo-3-chloro-2H-pyridine (PubChem CID 66986332) has the molecular formula C5H5BrClN and a molecular weight of 194.46 g/mol. Its IUPAC name is 3-bromo-3-chloro-2H-pyridine.

Molecular Properties

Compound Name3-bromo-3-chloro-2H-pyridine
PubChem CID66986332
Molecular FormulaC5H5BrClN
Molecular Weight194.46 g/mol
Exact Mass192.93
IUPAC Name3-bromo-3-chloro-2H-pyridine
SMILESClC1(Br)C=CC=NC1
InChIInChI=1S/C5H5BrClN/c6-5(7)2-1-3-8-4-5/h1-3H,4H2
InChIKeyXLXFWAQWGPCAAT-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-3-chloro-2H-pyridine 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-bromo-3-chloro-2H-pyridine?
The IUPAC name of 3-bromo-3-chloro-2H-pyridine (CID 66986332) is 3-bromo-3-chloro-2H-pyridine.
What is the SMILES notation for 3-bromo-3-chloro-2H-pyridine?
The canonical SMILES for 3-bromo-3-chloro-2H-pyridine is ClC1(Br)C=CC=NC1.
What is the InChIKey of 3-bromo-3-chloro-2H-pyridine?
The InChIKey is XLXFWAQWGPCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClN/c6-5(7)2-1-3-8-4-5/h1-3H,4H2.
What are the key properties of 3-bromo-3-chloro-2H-pyridine?
3-bromo-3-chloro-2H-pyridine has a molecular weight of 194.46 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-chloro-2H-pyridine is sourced from PubChem (CID 66986332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).