4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid

C12H9N3O6 — CID 118310837

IUPAC4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid
SMILESO=C1NC(=O)C(C(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H9N3O6/c16-8(7-9(17)14-12(21)15-10(7)18)13-6-3-1-5(2-4-6)11(19)20/h1-4,7H,(H,13,16)(H,19,20)(H2,14,15,17,18,21)
InChIKeyGAGHPGKYXDVYBA-UHFFFAOYSA-N
MW291.22 g/mol
LogP-0.69
Rot. Bonds3

About 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid

4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid (PubChem CID 118310837) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid
PubChem CID118310837
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid
SMILESO=C1NC(=O)C(C(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H9N3O6/c16-8(7-9(17)14-12(21)15-10(7)18)13-6-3-1-5(2-4-6)11(19)20/h1-4,7H,(H,13,16)(H,19,20)(H2,14,15,17,18,21)
InChIKeyGAGHPGKYXDVYBA-UHFFFAOYSA-N
XLogP-0.69
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid (CID 118310837) is 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid is O=C1NC(=O)C(C(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid?
The InChIKey is GAGHPGKYXDVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-8(7-9(17)14-12(21)15-10(7)18)13-6-3-1-5(2-4-6)11(19)20/h1-4,7H,(H,13,16)(H,19,20)(H2,14,15,17,18,21).
What are the key properties of 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid?
4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid has a molecular weight of 291.22 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 118310837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).