1-chloro-4-(1-chloroethyl)piperazine

C6H12Cl2N2 — CID 139964623

IUPAC1-chloro-4-(1-chloroethyl)piperazine
SMILESCC(Cl)N1CCN(Cl)CC1
InChIInChI=1S/C6H12Cl2N2/c1-6(7)9-2-4-10(8)5-3-9/h6H,2-5H2,1H3
InChIKeyLGLMQKGHOFHVCM-UHFFFAOYSA-N
MW183.08 g/mol
LogP1.34
Rot. Bonds1

About 1-chloro-4-(1-chloroethyl)piperazine

1-chloro-4-(1-chloroethyl)piperazine (PubChem CID 139964623) has the molecular formula C6H12Cl2N2 and a molecular weight of 183.08 g/mol. Its IUPAC name is 1-chloro-4-(1-chloroethyl)piperazine.

Molecular Properties

Compound Name1-chloro-4-(1-chloroethyl)piperazine
PubChem CID139964623
Molecular FormulaC6H12Cl2N2
Molecular Weight183.08 g/mol
Exact Mass182.04
IUPAC Name1-chloro-4-(1-chloroethyl)piperazine
SMILESCC(Cl)N1CCN(Cl)CC1
InChIInChI=1S/C6H12Cl2N2/c1-6(7)9-2-4-10(8)5-3-9/h6H,2-5H2,1H3
InChIKeyLGLMQKGHOFHVCM-UHFFFAOYSA-N
XLogP1.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloroethyl)piperazine?
The IUPAC name of 1-chloro-4-(1-chloroethyl)piperazine (CID 139964623) is 1-chloro-4-(1-chloroethyl)piperazine.
What is the SMILES notation for 1-chloro-4-(1-chloroethyl)piperazine?
The canonical SMILES for 1-chloro-4-(1-chloroethyl)piperazine is CC(Cl)N1CCN(Cl)CC1.
What is the InChIKey of 1-chloro-4-(1-chloroethyl)piperazine?
The InChIKey is LGLMQKGHOFHVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2N2/c1-6(7)9-2-4-10(8)5-3-9/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-4-(1-chloroethyl)piperazine?
1-chloro-4-(1-chloroethyl)piperazine has a molecular weight of 183.08 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloroethyl)piperazine is sourced from PubChem (CID 139964623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).