4-(2-chloroacetyl)piperazin-2-one

C6H9ClN2O2 — CID 11332798

IUPAC4-(2-chloroacetyl)piperazin-2-one
SMILESO=C1CN(C(=O)CCl)CCN1
InChIInChI=1S/C6H9ClN2O2/c7-3-6(11)9-2-1-8-5(10)4-9/h1-4H2,(H,8,10)
InChIKeyQVVYHRBAOTZFOZ-UHFFFAOYSA-N
MW176.60 g/mol
LogP-0.82
Rot. Bonds1

About 4-(2-chloroacetyl)piperazin-2-one

4-(2-chloroacetyl)piperazin-2-one (PubChem CID 11332798) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 4-(2-chloroacetyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-chloroacetyl)piperazin-2-one
PubChem CID11332798
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name4-(2-chloroacetyl)piperazin-2-one
SMILESO=C1CN(C(=O)CCl)CCN1
InChIInChI=1S/C6H9ClN2O2/c7-3-6(11)9-2-1-8-5(10)4-9/h1-4H2,(H,8,10)
InChIKeyQVVYHRBAOTZFOZ-UHFFFAOYSA-N
XLogP-0.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
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 4-(2-chloroacetyl)piperazin-2-one?
The IUPAC name of 4-(2-chloroacetyl)piperazin-2-one (CID 11332798) is 4-(2-chloroacetyl)piperazin-2-one.
What is the SMILES notation for 4-(2-chloroacetyl)piperazin-2-one?
The canonical SMILES for 4-(2-chloroacetyl)piperazin-2-one is O=C1CN(C(=O)CCl)CCN1.
What is the InChIKey of 4-(2-chloroacetyl)piperazin-2-one?
The InChIKey is QVVYHRBAOTZFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c7-3-6(11)9-2-1-8-5(10)4-9/h1-4H2,(H,8,10).
What are the key properties of 4-(2-chloroacetyl)piperazin-2-one?
4-(2-chloroacetyl)piperazin-2-one has a molecular weight of 176.60 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)piperazin-2-one is sourced from PubChem (CID 11332798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).