3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C14H10N4O5 — CID 91220703

IUPAC3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILES[N-]=[N+]=Nc1ccccc1C1OON(c2cccc(C(=O)O)c2)O1
InChIInChI=1S/C14H10N4O5/c15-17-16-12-7-2-1-6-11(12)14-21-18(23-22-14)10-5-3-4-9(8-10)13(19)20/h1-8,14H,(H,19,20)
InChIKeyZYGXLWBIPTWUAU-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.64
Rot. Bonds4

About 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 91220703) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID91220703
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILES[N-]=[N+]=Nc1ccccc1C1OON(c2cccc(C(=O)O)c2)O1
InChIInChI=1S/C14H10N4O5/c15-17-16-12-7-2-1-6-11(12)14-21-18(23-22-14)10-5-3-4-9(8-10)13(19)20/h1-8,14H,(H,19,20)
InChIKeyZYGXLWBIPTWUAU-UHFFFAOYSA-N
XLogP3.64
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 91220703) is 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is [N-]=[N+]=Nc1ccccc1C1OON(c2cccc(C(=O)O)c2)O1.
What is the InChIKey of 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is ZYGXLWBIPTWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5/c15-17-16-12-7-2-1-6-11(12)14-21-18(23-22-14)10-5-3-4-9(8-10)13(19)20/h1-8,14H,(H,19,20).
What are the key properties of 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 314.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 91220703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).