1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

C14H15BrN2O3 — CID 62017674

IUPAC1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)c2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-16-7-8-17(14(20)13(16)19)9-12(18)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyGLXNZBWQHGXYKJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.32
Rot. Bonds4

About 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione (PubChem CID 62017674) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
PubChem CID62017674
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)c2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-16-7-8-17(14(20)13(16)19)9-12(18)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyGLXNZBWQHGXYKJ-UHFFFAOYSA-N
XLogP1.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione (CID 62017674) is 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC(=O)c2ccc(Br)cc2)C(=O)C1=O.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is GLXNZBWQHGXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-16-7-8-17(14(20)13(16)19)9-12(18)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 339.19 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 62017674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).