3-(bromomethyl)-1-methylpyrrolidine

C6H12BrN — CID 56737774

IUPAC3-(bromomethyl)-1-methylpyrrolidine
SMILESCN1CCC(CBr)C1
InChIInChI=1S/C6H12BrN/c1-8-3-2-6(4-7)5-8/h6H,2-5H2,1H3
InChIKeyXMDSIBKGPUQEBM-UHFFFAOYSA-N
MW178.07 g/mol
LogP1.33
Rot. Bonds1

About 3-(bromomethyl)-1-methylpyrrolidine

3-(bromomethyl)-1-methylpyrrolidine (PubChem CID 56737774) has the molecular formula C6H12BrN and a molecular weight of 178.07 g/mol. Its IUPAC name is 3-(bromomethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-methylpyrrolidine
PubChem CID56737774
Molecular FormulaC6H12BrN
Molecular Weight178.07 g/mol
Exact Mass177.02
IUPAC Name3-(bromomethyl)-1-methylpyrrolidine
SMILESCN1CCC(CBr)C1
InChIInChI=1S/C6H12BrN/c1-8-3-2-6(4-7)5-8/h6H,2-5H2,1H3
InChIKeyXMDSIBKGPUQEBM-UHFFFAOYSA-N
XLogP1.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.07
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1-methylpyrrolidine 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-(bromomethyl)-1-methylpyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-methylpyrrolidine (CID 56737774) is 3-(bromomethyl)-1-methylpyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-methylpyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-methylpyrrolidine is CN1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-methylpyrrolidine?
The InChIKey is XMDSIBKGPUQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrN/c1-8-3-2-6(4-7)5-8/h6H,2-5H2,1H3.
What are the key properties of 3-(bromomethyl)-1-methylpyrrolidine?
3-(bromomethyl)-1-methylpyrrolidine has a molecular weight of 178.07 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-methylpyrrolidine is sourced from PubChem (CID 56737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).