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

C8H5ClN3O4+ — CID 118519402

IUPAC4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C8H4ClN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1
InChIKeyWKJSPJFLIPPREX-UHFFFAOYSA-O
MW242.60 g/mol
LogP0.81
Rot. Bonds2

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

4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 118519402) has the molecular formula C8H5ClN3O4+ and a molecular weight of 242.60 g/mol. Its IUPAC name is 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID118519402
Molecular FormulaC8H5ClN3O4+
Molecular Weight242.60 g/mol
Exact Mass242.00
IUPAC Name4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C8H4ClN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1
InChIKeyWKJSPJFLIPPREX-UHFFFAOYSA-O
XLogP0.81
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.60
LogP ≤ 50.81
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'}

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Related Compounds

4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
CID 118509958
4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 14219932
CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118
sodium;4-nitrophenolate;dihydrate
CID 2735104
CID 59711141
CID 59711141
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
sodium;azane;4-nitrophenolate
CID 174872097
1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate
CID 100924190
bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
CID 11980909
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one (CID 118519402) is 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is WKJSPJFLIPPREX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H4ClN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1.
What are the key properties of 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 242.60 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 118519402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).