2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole

C14H8N4O5 — CID 13971

IUPAC2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyNXVIYWNQRSLRGX-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.22
Rot. Bonds4

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

2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 13971) has the molecular formula C14H8N4O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID13971
Molecular FormulaC14H8N4O5
Molecular Weight312.24 g/mol
Exact Mass312.05
IUPAC Name2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyNXVIYWNQRSLRGX-UHFFFAOYSA-N
XLogP3.22
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole (CID 13971) is 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is NXVIYWNQRSLRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H.
What are the key properties of 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole?
2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 312.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 13971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).