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

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione
CID 104812805
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
1-[(5-methyl-3-pyridinyl)methyl]-3-propylpiperazine-2,5-dione
CID 102879797
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)methyl]pyridine
CID 115618842
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880150
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazin-2-one
CID 102878684
1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
CID 104812786
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 104812641
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 64878616

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).