4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid

C11H8N2O5 — CID 3855142

IUPAC4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
SMILESO=C1CC(=O)N(c2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeySKYMCNSGBAFSNC-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.36
Rot. Bonds2

About 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid

4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid (PubChem CID 3855142) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
PubChem CID3855142
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
SMILESO=C1CC(=O)N(c2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeySKYMCNSGBAFSNC-UHFFFAOYSA-N
XLogP0.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(2,4,6-trioxo-1,3-diazinan-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

p-Acetamidobenzoic acid
CID 19266
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
4-((Aminocarbonyl)amino)benzoic acid
CID 80564
4-(Benzoylamino)benzoic acid
CID 252597
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
4-Thioureidobenzoic acid
CID 736216
4-(4-Oxo-4-phenyl-butyrylamino)-benzoic acid
CID 817188
4-(((Methylnitrosoamino)carbonyl)amino)benzoic acid
CID 101388
3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
4-[(Phenylcarbamoyl)amino]benzoic acid
CID 231278
4-(2-Benzoylacetamido)benzoic acid
CID 570822

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid?
The IUPAC name of 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid (CID 3855142) is 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid?
The canonical SMILES for 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid is O=C1CC(=O)N(c2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid?
The InChIKey is SKYMCNSGBAFSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18).
What are the key properties of 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid?
4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid has a molecular weight of 248.19 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid is sourced from PubChem (CID 3855142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).