2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine

C13H22ClN — CID 70485125

IUPAC2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine
SMILESCCC1(Cl)CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c1-2-13(14)9-6-10-15(13)11-12-7-4-3-5-8-12/h7H,2-6,8-11H2,1H3
InChIKeyVMZGIRVYTPHWNJ-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.93
Rot. Bonds3

About 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine

2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine (PubChem CID 70485125) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine.

Molecular Properties

Compound Name2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine
PubChem CID70485125
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine
SMILESCCC1(Cl)CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c1-2-13(14)9-6-10-15(13)11-12-7-4-3-5-8-12/h7H,2-6,8-11H2,1H3
InChIKeyVMZGIRVYTPHWNJ-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine?
The IUPAC name of 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine (CID 70485125) is 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine.
What is the SMILES notation for 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine?
The canonical SMILES for 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine is CCC1(Cl)CCCN1CC1=CCCCC1.
What is the InChIKey of 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine?
The InChIKey is VMZGIRVYTPHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c1-2-13(14)9-6-10-15(13)11-12-7-4-3-5-8-12/h7H,2-6,8-11H2,1H3.
What are the key properties of 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine?
2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine has a molecular weight of 227.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(cyclohexen-1-ylmethyl)-2-ethylpyrrolidine is sourced from PubChem (CID 70485125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).