3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one

C14H8IN3O4 — CID 177254344

IUPAC3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccc(I)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8IN3O4/c15-10-3-1-9(2-4-10)13-16-22-14(19)17(13)11-5-7-12(8-6-11)18(20)21/h1-8H
InChIKeyCMPBIPMUYPRBHO-UHFFFAOYSA-N
MW409.14 g/mol
LogP3.01
Rot. Bonds3

About 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one

3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 177254344) has the molecular formula C14H8IN3O4 and a molecular weight of 409.14 g/mol. Its IUPAC name is 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
PubChem CID177254344
Molecular FormulaC14H8IN3O4
Molecular Weight409.14 g/mol
Exact Mass408.96
IUPAC Name3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccc(I)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8IN3O4/c15-10-3-1-9(2-4-10)13-16-22-14(19)17(13)11-5-7-12(8-6-11)18(20)21/h1-8H
InChIKeyCMPBIPMUYPRBHO-UHFFFAOYSA-N
XLogP3.01
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254345
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
CID 56850309
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
3-(4-nitrophenyl)oxazin-6-one
CID 759154
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
CID 141475132
3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 135421478
3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 135518352
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
CID 71403427

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one (CID 177254344) is 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccc(I)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is CMPBIPMUYPRBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8IN3O4/c15-10-3-1-9(2-4-10)13-16-22-14(19)17(13)11-5-7-12(8-6-11)18(20)21/h1-8H.
What are the key properties of 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one?
3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 409.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177254344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).