1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione

C13H15BrN2O2 — CID 81290854

IUPAC1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
SMILESCCc1cc(Br)ccc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-3-9-6-10(14)4-5-11(9)16-7-12(17)15-8(2)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyWKNDZSBDQVCQSM-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.86
Rot. Bonds2

About 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione

1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione (PubChem CID 81290854) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
PubChem CID81290854
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
SMILESCCc1cc(Br)ccc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-3-9-6-10(14)4-5-11(9)16-7-12(17)15-8(2)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyWKNDZSBDQVCQSM-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.86
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-ethylphenyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione (CID 81290854) is 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione is CCc1cc(Br)ccc1N1CC(=O)NC(C)C1=O.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione?
The InChIKey is WKNDZSBDQVCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-9-6-10(14)4-5-11(9)16-7-12(17)15-8(2)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione?
1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione has a molecular weight of 311.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 81290854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).