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

C14H8N4O5 — CID 596524

IUPAC3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-14(23-16-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyAHDWTFBJCPOBGU-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.22
Rot. Bonds4

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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 596524) has the molecular formula C14H8N4O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID596524
Molecular FormulaC14H8N4O5
Molecular Weight312.24 g/mol
Exact Mass312.05
IUPAC Name3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-14(23-16-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyAHDWTFBJCPOBGU-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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Related Compounds

5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683189
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
CID 136912325
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole (CID 596524) is 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is AHDWTFBJCPOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-14(23-16-13)10-3-7-12(8-4-10)18(21)22/h1-8H.
What are the key properties of 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole?
3,5-bis(4-nitrophenyl)-1,2,4-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 3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 596524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).