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

C11H9N3O5 — CID 121006029

IUPAC2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(Nc2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C11H9N3O5/c15-8-7(9(16)14-11(19)13-8)12-6-4-2-1-3-5(6)10(17)18/h1-4,7,12H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyOMICCPXPONCGEA-UHFFFAOYSA-N
MW263.21 g/mol
LogP-0.47
Rot. Bonds3

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

2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid (PubChem CID 121006029) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid
PubChem CID121006029
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(Nc2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C11H9N3O5/c15-8-7(9(16)14-11(19)13-8)12-6-4-2-1-3-5(6)10(17)18/h1-4,7,12H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyOMICCPXPONCGEA-UHFFFAOYSA-N
XLogP-0.47
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 5-0.47
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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Related Compounds

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CID 170843062
2-(3-hydroxypentan-3-ylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid?
The IUPAC name of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid (CID 121006029) is 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid is O=C1NC(=O)C(Nc2ccccc2C(=O)O)C(=O)N1.
What is the InChIKey of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid?
The InChIKey is OMICCPXPONCGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-8-7(9(16)14-11(19)13-8)12-6-4-2-1-3-5(6)10(17)18/h1-4,7,12H,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid?
2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid has a molecular weight of 263.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]benzoic acid is sourced from PubChem (CID 121006029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).