2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

C13H8N4O3 — CID 793755

IUPAC2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C13H8N4O3/c18-17(19)11-3-1-9(2-4-11)12-15-16-13(20-12)10-5-7-14-8-6-10/h1-8H
InChIKeyDTIRWPFEDAOCPG-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 793755) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID793755
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C13H8N4O3/c18-17(19)11-3-1-9(2-4-11)12-15-16-13(20-12)10-5-7-14-8-6-10/h1-8H
InChIKeyDTIRWPFEDAOCPG-UHFFFAOYSA-N
XLogP2.71
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (CID 793755) is 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is DTIRWPFEDAOCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-17(19)11-3-1-9(2-4-11)12-15-16-13(20-12)10-5-7-14-8-6-10/h1-8H.
What are the key properties of 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 268.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 793755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).