1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione

C11H12BrN3O2 — CID 113456029

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C11H12BrN3O2/c1-7-11(17)15(6-10(16)14-7)5-8-2-9(12)4-13-3-8/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeySKPUQHKDMYZIIH-UHFFFAOYSA-N
MW298.14 g/mol
LogP0.69
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione

1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 113456029) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID113456029
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C11H12BrN3O2/c1-7-11(17)15(6-10(16)14-7)5-8-2-9(12)4-13-3-8/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeySKPUQHKDMYZIIH-UHFFFAOYSA-N
XLogP0.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-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 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione (CID 113456029) is 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione is CC1NC(=O)CN(Cc2cncc(Br)c2)C1=O.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is SKPUQHKDMYZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-7-11(17)15(6-10(16)14-7)5-8-2-9(12)4-13-3-8/h2-4,7H,5-6H2,1H3,(H,14,16).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione?
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 298.14 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 113456029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).