3-bromo-2-methyl-2,3-dihydropyridine

C6H8BrN — CID 54205800

IUPAC3-bromo-2-methyl-2,3-dihydropyridine
SMILESCC1N=CC=CC1Br
InChIInChI=1S/C6H8BrN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3
InChIKeyPSJUOGIWLWGHJW-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.78
Rot. Bonds

About 3-bromo-2-methyl-2,3-dihydropyridine

3-bromo-2-methyl-2,3-dihydropyridine (PubChem CID 54205800) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 3-bromo-2-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name3-bromo-2-methyl-2,3-dihydropyridine
PubChem CID54205800
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name3-bromo-2-methyl-2,3-dihydropyridine
SMILESCC1N=CC=CC1Br
InChIInChI=1S/C6H8BrN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3
InChIKeyPSJUOGIWLWGHJW-UHFFFAOYSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-methyl-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-bromo-2-methyl-2,3-dihydropyridine?
The IUPAC name of 3-bromo-2-methyl-2,3-dihydropyridine (CID 54205800) is 3-bromo-2-methyl-2,3-dihydropyridine.
What is the SMILES notation for 3-bromo-2-methyl-2,3-dihydropyridine?
The canonical SMILES for 3-bromo-2-methyl-2,3-dihydropyridine is CC1N=CC=CC1Br.
What is the InChIKey of 3-bromo-2-methyl-2,3-dihydropyridine?
The InChIKey is PSJUOGIWLWGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3.
What are the key properties of 3-bromo-2-methyl-2,3-dihydropyridine?
3-bromo-2-methyl-2,3-dihydropyridine has a molecular weight of 174.04 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-2,3-dihydropyridine is sourced from PubChem (CID 54205800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).