5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium

C14H9N3O4 — CID 10869781

IUPAC5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium
SMILESO=[N+]([O-])c1ccc(-c2onc(-c3ccccc3)[n+]2[O-])cc1
InChIInChI=1S/C14H9N3O4/c18-16-13(10-4-2-1-3-5-10)15-21-14(16)11-6-8-12(9-7-11)17(19)20/h1-9H
InChIKeyNJVATPZQRKTGTQ-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.55
Rot. Bonds3

About 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium

5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium (PubChem CID 10869781) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium
PubChem CID10869781
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium
SMILESO=[N+]([O-])c1ccc(-c2onc(-c3ccccc3)[n+]2[O-])cc1
InChIInChI=1S/C14H9N3O4/c18-16-13(10-4-2-1-3-5-10)15-21-14(16)11-6-8-12(9-7-11)17(19)20/h1-9H
InChIKeyNJVATPZQRKTGTQ-UHFFFAOYSA-N
XLogP2.55
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium
CID 177499364
6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
CID 6409490
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
CID 174494373
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium (CID 10869781) is 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium is O=[N+]([O-])c1ccc(-c2onc(-c3ccccc3)[n+]2[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium?
The InChIKey is NJVATPZQRKTGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-16-13(10-4-2-1-3-5-10)15-21-14(16)11-6-8-12(9-7-11)17(19)20/h1-9H.
What are the key properties of 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium?
5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium has a molecular weight of 283.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 10869781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).