2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

C13H14BrN3O4 — CID 115296951

IUPAC2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H14BrN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-10(14)9(6-8)12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyGCHZKNFFGZIBGF-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.45
Rot. Bonds2

About 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 115296951) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID115296951
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H14BrN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-10(14)9(6-8)12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyGCHZKNFFGZIBGF-UHFFFAOYSA-N
XLogP1.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64695553
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 64694947
2-bromo-5-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 115296961
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 113281211
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
4-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-oxopiperazine-1-carboxamide
CID 72905696
2-bromo-5-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 115295806

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 115296951) is 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1=O.
What is the InChIKey of 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is GCHZKNFFGZIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-10(14)9(6-8)12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 356.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115296951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).