4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

C13H12BrClN2O3 — CID 66075932

IUPAC4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-4-3-7(14)5-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyPOQJRUBGJHQZQJ-UHFFFAOYSA-N
MW359.61 g/mol
LogP1.98
Rot. Bonds1

About 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075932) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075932
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Name4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-4-3-7(14)5-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyPOQJRUBGJHQZQJ-UHFFFAOYSA-N
XLogP1.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione 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 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66075932) is 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is POQJRUBGJHQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-4-3-7(14)5-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 359.61 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).