2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine

C13H22ClN — CID 13388221

IUPAC2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
SMILESClCCC1CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c14-9-8-13-7-4-10-15(13)11-12-5-2-1-3-6-12/h5,13H,1-4,6-11H2
InChIKeyUDQPNFMDGUZGKS-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.58
Rot. Bonds4

About 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine

2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine (PubChem CID 13388221) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
PubChem CID13388221
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
SMILESClCCC1CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c14-9-8-13-7-4-10-15(13)11-12-5-2-1-3-6-12/h5,13H,1-4,6-11H2
InChIKeyUDQPNFMDGUZGKS-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The IUPAC name of 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine (CID 13388221) is 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine is ClCCC1CCCN1CC1=CCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The InChIKey is UDQPNFMDGUZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c14-9-8-13-7-4-10-15(13)11-12-5-2-1-3-6-12/h5,13H,1-4,6-11H2.
What are the key properties of 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine has a molecular weight of 227.78 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 13388221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).