2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid

C12H12N2O4 — CID 117372986

IUPAC2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccccc2C(=O)O)C(=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-6-7-14(11(16)10(13)15)9-5-3-2-4-8(9)12(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyCKTYMOQKEPKKHZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.19
Rot. Bonds2

About 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid

2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid (PubChem CID 117372986) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
PubChem CID117372986
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccccc2C(=O)O)C(=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-6-7-14(11(16)10(13)15)9-5-3-2-4-8(9)12(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyCKTYMOQKEPKKHZ-UHFFFAOYSA-N
XLogP0.19
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(4-methyl-2,3-dioxopiperazin-1-yl)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

methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzoic acid
CID 63778034
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
CID 21076113
1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117412521
1-[2-(3-aminopropanoyl)phenyl]-3-methylimidazolidin-2-one
CID 117370660
1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117436099
2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 62927721
3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal
CID 117438273
1-methyl-4-[2-(piperazin-1-ylmethyl)phenyl]piperazine-2,3-dione
CID 117487288
2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795286
1-[2-[1-(aminomethyl)cyclobutyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117463810
1-[2-[1-(aminomethyl)cyclopentyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117485626

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid (CID 117372986) is 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid is CN1CCN(c2ccccc2C(=O)O)C(=O)C1=O.
What is the InChIKey of 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is CKTYMOQKEPKKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-6-7-14(11(16)10(13)15)9-5-3-2-4-8(9)12(17)18/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid?
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 117372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).