1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid

C13H13BrN2O4 — CID 107433045

IUPAC1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CC(=O)NCC2C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN2O4/c1-7-4-8(2-3-9(7)14)12(18)16-6-11(17)15-5-10(16)13(19)20/h2-4,10H,5-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyGMGGYDGSLBMHIW-UHFFFAOYSA-N
MW341.16 g/mol
LogP0.78
Rot. Bonds2

About 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid

1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107433045) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107433045
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CC(=O)NCC2C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN2O4/c1-7-4-8(2-3-9(7)14)12(18)16-6-11(17)15-5-10(16)13(19)20/h2-4,10H,5-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyGMGGYDGSLBMHIW-UHFFFAOYSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-4-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432869
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107938417
1-(2,5-dimethylbenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107433064
1-(4-ethoxybenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432832
5-oxo-1-(pyridazine-4-carbonyl)piperazine-2-carboxylic acid
CID 107433192
1-(5-hydroxypyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107433430
1-(5-methyl-1,2-oxazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432931
1-(5-fluoropyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432811
1-(2,4-dihydroxybenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107433324
1-(2,5-difluorobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432918
1-(2-hydroxy-5-iodobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107731478

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid (CID 107433045) is 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid is Cc1cc(C(=O)N2CC(=O)NCC2C(=O)O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is GMGGYDGSLBMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-7-4-8(2-3-9(7)14)12(18)16-6-11(17)15-5-10(16)13(19)20/h2-4,10H,5-6H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid?
1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 341.16 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107433045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).