1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione

C13H14BrClN2O2 — CID 64963404

IUPAC1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2O2/c1-7-11(18)16-13(2,3)12(19)17(7)10-5-4-8(14)6-9(10)15/h4-7H,1-3H3,(H,16,18)
InChIKeyCUJKOROWCSUKMP-UHFFFAOYSA-N
MW345.62 g/mol
LogP2.73
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione

1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 64963404) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID64963404
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2O2/c1-7-11(18)16-13(2,3)12(19)17(7)10-5-4-8(14)6-9(10)15/h4-7H,1-3H3,(H,16,18)
InChIKeyCUJKOROWCSUKMP-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione (CID 64963404) is 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione is CC1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is CUJKOROWCSUKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-7-11(18)16-13(2,3)12(19)17(7)10-5-4-8(14)6-9(10)15/h4-7H,1-3H3,(H,16,18).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione?
1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 345.62 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 64963404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).