4-bromo-1-methylpyrazolidine

C4H9BrN2 — CID 123335230

IUPAC4-bromo-1-methylpyrazolidine
SMILESCN1CC(Br)CN1
InChIInChI=1S/C4H9BrN2/c1-7-3-4(5)2-6-7/h4,6H,2-3H2,1H3
InChIKeyVQPMWUMLYSUNEN-UHFFFAOYSA-N
MW165.03 g/mol
LogP0.20
Rot. Bonds

About 4-bromo-1-methylpyrazolidine

4-bromo-1-methylpyrazolidine (PubChem CID 123335230) has the molecular formula C4H9BrN2 and a molecular weight of 165.03 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazolidine.

Molecular Properties

Compound Name4-bromo-1-methylpyrazolidine
PubChem CID123335230
Molecular FormulaC4H9BrN2
Molecular Weight165.03 g/mol
Exact Mass163.99
IUPAC Name4-bromo-1-methylpyrazolidine
SMILESCN1CC(Br)CN1
InChIInChI=1S/C4H9BrN2/c1-7-3-4(5)2-6-7/h4,6H,2-3H2,1H3
InChIKeyVQPMWUMLYSUNEN-UHFFFAOYSA-N
XLogP0.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazolidine?
The IUPAC name of 4-bromo-1-methylpyrazolidine (CID 123335230) is 4-bromo-1-methylpyrazolidine.
What is the SMILES notation for 4-bromo-1-methylpyrazolidine?
The canonical SMILES for 4-bromo-1-methylpyrazolidine is CN1CC(Br)CN1.
What is the InChIKey of 4-bromo-1-methylpyrazolidine?
The InChIKey is VQPMWUMLYSUNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrN2/c1-7-3-4(5)2-6-7/h4,6H,2-3H2,1H3.
What are the key properties of 4-bromo-1-methylpyrazolidine?
4-bromo-1-methylpyrazolidine has a molecular weight of 165.03 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazolidine is sourced from PubChem (CID 123335230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).