1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid

C12H10Br2N2O4 — CID 107938417

IUPAC1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2ccc(Br)cc2Br)C(C(=O)O)CN1
InChIInChI=1S/C12H10Br2N2O4/c13-6-1-2-7(8(14)3-6)11(18)16-5-10(17)15-4-9(16)12(19)20/h1-3,9H,4-5H2,(H,15,17)(H,19,20)
InChIKeyGAFWWELGNXBHES-UHFFFAOYSA-N
MW406.03 g/mol
LogP1.24
Rot. Bonds2

About 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid

1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107938417) has the molecular formula C12H10Br2N2O4 and a molecular weight of 406.03 g/mol. Its IUPAC name is 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107938417
Molecular FormulaC12H10Br2N2O4
Molecular Weight406.03 g/mol
Exact Mass403.90
IUPAC Name1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2ccc(Br)cc2Br)C(C(=O)O)CN1
InChIInChI=1S/C12H10Br2N2O4/c13-6-1-2-7(8(14)3-6)11(18)16-5-10(17)15-4-9(16)12(19)20/h1-3,9H,4-5H2,(H,15,17)(H,19,20)
InChIKeyGAFWWELGNXBHES-UHFFFAOYSA-N
XLogP1.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.03
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid (CID 107938417) is 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)c2ccc(Br)cc2Br)C(C(=O)O)CN1.
What is the InChIKey of 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is GAFWWELGNXBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O4/c13-6-1-2-7(8(14)3-6)11(18)16-5-10(17)15-4-9(16)12(19)20/h1-3,9H,4-5H2,(H,15,17)(H,19,20).
What are the key properties of 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid?
1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 406.03 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromobenzoyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107938417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).