2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride

C7H14Cl3N — CID 3045349

IUPAC2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride
SMILESCN1C(CCl)CCC1CCl.Cl
InChIInChI=1S/C7H13Cl2N.ClH/c1-10-6(4-8)2-3-7(10)5-9;/h6-7H,2-5H2,1H3;1H
InChIKeyCSXVRNOQBUCLJC-UHFFFAOYSA-N
MW218.55 g/mol
LogP2.35
Rot. Bonds2

About 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride

2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride (PubChem CID 3045349) has the molecular formula C7H14Cl3N and a molecular weight of 218.55 g/mol. Its IUPAC name is 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride.

Molecular Properties

Compound Name2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride
PubChem CID3045349
Molecular FormulaC7H14Cl3N
Molecular Weight218.55 g/mol
Exact Mass217.02
IUPAC Name2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride
SMILESCN1C(CCl)CCC1CCl.Cl
InChIInChI=1S/C7H13Cl2N.ClH/c1-10-6(4-8)2-3-7(10)5-9;/h6-7H,2-5H2,1H3;1H
InChIKeyCSXVRNOQBUCLJC-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.55
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride?
The IUPAC name of 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride (CID 3045349) is 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride.
What is the SMILES notation for 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride?
The canonical SMILES for 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride is CN1C(CCl)CCC1CCl.Cl.
What is the InChIKey of 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride?
The InChIKey is CSXVRNOQBUCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2N.ClH/c1-10-6(4-8)2-3-7(10)5-9;/h6-7H,2-5H2,1H3;1H.
What are the key properties of 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride?
2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride has a molecular weight of 218.55 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(chloromethyl)-1-methylpyrrolidine;hydrochloride is sourced from PubChem (CID 3045349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).