4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

C14H10N3O4+ — CID 14219932

IUPAC4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O4/c18-14-13(10-6-8-12(9-7-10)17(19)20)16(15-21-14)11-4-2-1-3-5-11/h1-9H/p+1
InChIKeyCGTWFRODUKQJRM-UHFFFAOYSA-O
MW284.25 g/mol
LogP1.82
Rot. Bonds3

About 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 14219932) has the molecular formula C14H10N3O4+ and a molecular weight of 284.25 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID14219932
Molecular FormulaC14H10N3O4+
Molecular Weight284.25 g/mol
Exact Mass284.07
IUPAC Name4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O4/c18-14-13(10-6-8-12(9-7-10)17(19)20)16(15-21-14)11-4-2-1-3-5-11/h1-9H/p+1
InChIKeyCGTWFRODUKQJRM-UHFFFAOYSA-O
XLogP1.82
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
CID 118519402
4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
CID 118509958
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 154714925
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289970
5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate
CID 137303815
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 14219932) is 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is CGTWFRODUKQJRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9N3O4/c18-14-13(10-6-8-12(9-7-10)17(19)20)16(15-21-14)11-4-2-1-3-5-11/h1-9H/p+1.
What are the key properties of 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 284.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 14219932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).