3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine

C13H6F3N3O3 — CID 3743946

IUPAC3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIInChI=1S/C13H6F3N3O3/c14-13(15,16)8-5-10-12(17-6-8)11(18-22-10)7-1-3-9(4-2-7)19(20)21/h1-6H
InChIKeyYEQXEBIFBRVPKU-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.82
Rot. Bonds2

About 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine

3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine (PubChem CID 3743946) has the molecular formula C13H6F3N3O3 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine
PubChem CID3743946
Molecular FormulaC13H6F3N3O3
Molecular Weight309.20 g/mol
Exact Mass309.04
IUPAC Name3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIInChI=1S/C13H6F3N3O3/c14-13(15,16)8-5-10-12(17-6-8)11(18-22-10)7-1-3-9(4-2-7)19(20)21/h1-6H
InChIKeyYEQXEBIFBRVPKU-UHFFFAOYSA-N
XLogP3.82
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine?
The IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine (CID 3743946) is 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine?
The canonical SMILES for 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine is O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine?
The InChIKey is YEQXEBIFBRVPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O3/c14-13(15,16)8-5-10-12(17-6-8)11(18-22-10)7-1-3-9(4-2-7)19(20)21/h1-6H.
What are the key properties of 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine?
3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine has a molecular weight of 309.20 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 3743946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).