3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione

C8H10Cl4N2O2 — CID 158674808

IUPAC3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione
SMILESO=C1NC(CC(Cl)Cl)C(=O)NC1CC(Cl)Cl
InChIInChI=1S/C8H10Cl4N2O2/c9-5(10)1-3-7(15)14-4(2-6(11)12)8(16)13-3/h3-6H,1-2H2,(H,13,16)(H,14,15)
InChIKeyIEJNZSZCVCZWEK-UHFFFAOYSA-N
MW307.99 g/mol
LogP1.36
Rot. Bonds4

About 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione

3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione (PubChem CID 158674808) has the molecular formula C8H10Cl4N2O2 and a molecular weight of 307.99 g/mol. Its IUPAC name is 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione
PubChem CID158674808
Molecular FormulaC8H10Cl4N2O2
Molecular Weight307.99 g/mol
Exact Mass305.95
IUPAC Name3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione
SMILESO=C1NC(CC(Cl)Cl)C(=O)NC1CC(Cl)Cl
InChIInChI=1S/C8H10Cl4N2O2/c9-5(10)1-3-7(15)14-4(2-6(11)12)8(16)13-3/h3-6H,1-2H2,(H,13,16)(H,14,15)
InChIKeyIEJNZSZCVCZWEK-UHFFFAOYSA-N
XLogP1.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.99
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione?
The IUPAC name of 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione (CID 158674808) is 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione?
The canonical SMILES for 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione is O=C1NC(CC(Cl)Cl)C(=O)NC1CC(Cl)Cl.
What is the InChIKey of 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione?
The InChIKey is IEJNZSZCVCZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl4N2O2/c9-5(10)1-3-7(15)14-4(2-6(11)12)8(16)13-3/h3-6H,1-2H2,(H,13,16)(H,14,15).
What are the key properties of 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione?
3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione has a molecular weight of 307.99 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,2-dichloroethyl)piperazine-2,5-dione is sourced from PubChem (CID 158674808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).