3-chloro-1-ethylpyrrolidine

C6H12ClN — CID 19819781

IUPAC3-chloro-1-ethylpyrrolidine
SMILESCCN1CCC(Cl)C1
InChIInChI=1S/C6H12ClN/c1-2-8-4-3-6(7)5-8/h6H,2-5H2,1H3
InChIKeyWDBPDIQNBCWYOY-UHFFFAOYSA-N
MW133.62 g/mol
LogP1.32
Rot. Bonds1

About 3-chloro-1-ethylpyrrolidine

3-chloro-1-ethylpyrrolidine (PubChem CID 19819781) has the molecular formula C6H12ClN and a molecular weight of 133.62 g/mol. Its IUPAC name is 3-chloro-1-ethylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-ethylpyrrolidine
PubChem CID19819781
Molecular FormulaC6H12ClN
Molecular Weight133.62 g/mol
Exact Mass133.07
IUPAC Name3-chloro-1-ethylpyrrolidine
SMILESCCN1CCC(Cl)C1
InChIInChI=1S/C6H12ClN/c1-2-8-4-3-6(7)5-8/h6H,2-5H2,1H3
InChIKeyWDBPDIQNBCWYOY-UHFFFAOYSA-N
XLogP1.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.62
LogP ≤ 51.32
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 3-chloro-1-ethylpyrrolidine?
The IUPAC name of 3-chloro-1-ethylpyrrolidine (CID 19819781) is 3-chloro-1-ethylpyrrolidine.
What is the SMILES notation for 3-chloro-1-ethylpyrrolidine?
The canonical SMILES for 3-chloro-1-ethylpyrrolidine is CCN1CCC(Cl)C1.
What is the InChIKey of 3-chloro-1-ethylpyrrolidine?
The InChIKey is WDBPDIQNBCWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN/c1-2-8-4-3-6(7)5-8/h6H,2-5H2,1H3.
What are the key properties of 3-chloro-1-ethylpyrrolidine?
3-chloro-1-ethylpyrrolidine has a molecular weight of 133.62 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethylpyrrolidine is sourced from PubChem (CID 19819781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).