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

C12H12BrN3O4 — CID 115296650

IUPAC2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCN1
InChIInChI=1S/C12H12BrN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyMOFOWKLOGUKSNT-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.11
Rot. Bonds2

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

2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 115296650) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID115296650
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCN1
InChIInChI=1S/C12H12BrN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyMOFOWKLOGUKSNT-UHFFFAOYSA-N
XLogP1.11
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 61181813
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296951
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107796336
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
N-(4-bromo-3-methylphenyl)piperazine-1-carboxamide
CID 82094622
4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107814149
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 115296650) is 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid is O=C1CN(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCN1.
What is the InChIKey of 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is MOFOWKLOGUKSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 342.15 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115296650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).