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

C12H12BrClN2O2 — CID 103481771

IUPAC1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C12H12BrClN2O2/c1-6-12(18)16(7(2)11(17)15-6)9-5-3-4-8(14)10(9)13/h3-7H,1-2H3,(H,15,17)
InChIKeyZUSAJWBIPIMQQS-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.34
Rot. Bonds1

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

1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione (PubChem CID 103481771) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione
PubChem CID103481771
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C12H12BrClN2O2/c1-6-12(18)16(7(2)11(17)15-6)9-5-3-4-8(14)10(9)13/h3-7H,1-2H3,(H,15,17)
InChIKeyZUSAJWBIPIMQQS-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione (CID 103481771) is 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione is CC1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O.
What is the InChIKey of 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is ZUSAJWBIPIMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-6-12(18)16(7(2)11(17)15-6)9-5-3-4-8(14)10(9)13/h3-7H,1-2H3,(H,15,17).
What are the key properties of 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione?
1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 331.60 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-chlorophenyl)-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 103481771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).