2-(4-nitrophenyl)-1,3,4-oxadiazole

C8H5N3O3 — CID 683939

IUPAC2-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnco2)cc1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-10-9-5-14-8/h1-5H
InChIKeyFBQDNDLFVIKPRJ-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.64
Rot. Bonds2

About 2-(4-nitrophenyl)-1,3,4-oxadiazole

2-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 683939) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID683939
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name2-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnco2)cc1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-10-9-5-14-8/h1-5H
InChIKeyFBQDNDLFVIKPRJ-UHFFFAOYSA-N
XLogP1.64
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.64
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 2-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-1,3,4-oxadiazole (CID 683939) is 2-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnco2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is FBQDNDLFVIKPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-10-9-5-14-8/h1-5H.
What are the key properties of 2-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 191.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 683939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).