1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione

C9H13ClN2O2 — CID 77051484

IUPAC1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CC=CCCl)C(=O)C1=O
InChIInChI=1S/C9H13ClN2O2/c1-11-6-7-12(5-3-2-4-10)9(14)8(11)13/h2-3H,4-7H2,1H3
InChIKeyRHOOEVXLLRBXEH-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.08
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione

1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione (PubChem CID 77051484) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione
PubChem CID77051484
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CC=CCCl)C(=O)C1=O
InChIInChI=1S/C9H13ClN2O2/c1-11-6-7-12(5-3-2-4-10)9(14)8(11)13/h2-3H,4-7H2,1H3
InChIKeyRHOOEVXLLRBXEH-UHFFFAOYSA-N
XLogP0.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione (CID 77051484) is 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione is CN1CCN(CC=CCCl)C(=O)C1=O.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione?
The InChIKey is RHOOEVXLLRBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-11-6-7-12(5-3-2-4-10)9(14)8(11)13/h2-3H,4-7H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione?
1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione has a molecular weight of 216.67 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 77051484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).