1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione

C10H15ClN2O2 — CID 79936692

IUPAC1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(CC=CCCl)CC1=O
InChIInChI=1S/C10H15ClN2O2/c1-2-12-7-10(15)13(8-9(12)14)6-4-3-5-11/h3-4H,2,5-8H2,1H3
InChIKeyZRQBGFUYDFRBIP-UHFFFAOYSA-N
MW230.69 g/mol
LogP0.47
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione

1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione (PubChem CID 79936692) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione
PubChem CID79936692
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(CC=CCCl)CC1=O
InChIInChI=1S/C10H15ClN2O2/c1-2-12-7-10(15)13(8-9(12)14)6-4-3-5-11/h3-4H,2,5-8H2,1H3
InChIKeyZRQBGFUYDFRBIP-UHFFFAOYSA-N
XLogP0.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione (CID 79936692) is 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(CC=CCCl)CC1=O.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione?
The InChIKey is ZRQBGFUYDFRBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-2-12-7-10(15)13(8-9(12)14)6-4-3-5-11/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione?
1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione has a molecular weight of 230.69 g/mol, XLogP of 0.47, 4 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-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79936692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).