2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride

C8H9ClN2O3 — CID 12873508

IUPAC2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride
SMILESC=CCN1CCN(C(=O)Cl)C(=O)C1=O
InChIInChI=1S/C8H9ClN2O3/c1-2-3-10-4-5-11(8(9)14)7(13)6(10)12/h2H,1,3-5H2
InChIKeyWSAQGQYZLQCPAG-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.20
Rot. Bonds2

About 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride

2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride (PubChem CID 12873508) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride
PubChem CID12873508
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride
SMILESC=CCN1CCN(C(=O)Cl)C(=O)C1=O
InChIInChI=1S/C8H9ClN2O3/c1-2-3-10-4-5-11(8(9)14)7(13)6(10)12/h2H,1,3-5H2
InChIKeyWSAQGQYZLQCPAG-UHFFFAOYSA-N
XLogP0.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride?
The IUPAC name of 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride (CID 12873508) is 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride.
What is the SMILES notation for 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride?
The canonical SMILES for 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride is C=CCN1CCN(C(=O)Cl)C(=O)C1=O.
What is the InChIKey of 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride?
The InChIKey is WSAQGQYZLQCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-2-3-10-4-5-11(8(9)14)7(13)6(10)12/h2H,1,3-5H2.
What are the key properties of 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride?
2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride has a molecular weight of 216.62 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-4-prop-2-enylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 12873508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).