2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole

C8H2F2IN3O3 — CID 114771632

IUPAC2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)c(F)cc1-c1nnc(I)o1
InChIInChI=1S/C8H2F2IN3O3/c9-4-1-3(7-12-13-8(11)17-7)6(14(15)16)2-5(4)10/h1-2H
InChIKeyBMUNKVCWXSHZLS-UHFFFAOYSA-N
MW353.02 g/mol
LogP2.53
Rot. Bonds2

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

2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole (PubChem CID 114771632) has the molecular formula C8H2F2IN3O3 and a molecular weight of 353.02 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
PubChem CID114771632
Molecular FormulaC8H2F2IN3O3
Molecular Weight353.02 g/mol
Exact Mass352.91
IUPAC Name2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)c(F)cc1-c1nnc(I)o1
InChIInChI=1S/C8H2F2IN3O3/c9-4-1-3(7-12-13-8(11)17-7)6(14(15)16)2-5(4)10/h1-2H
InChIKeyBMUNKVCWXSHZLS-UHFFFAOYSA-N
XLogP2.53
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.02
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163430
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649
2-(4,5-difluoro-2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62235219
5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 60875624
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
2-(2-fluorophenyl)-5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
CID 29263901

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The IUPAC name of 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole (CID 114771632) is 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The canonical SMILES for 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole is O=[N+]([O-])c1cc(F)c(F)cc1-c1nnc(I)o1.
What is the InChIKey of 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The InChIKey is BMUNKVCWXSHZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2IN3O3/c9-4-1-3(7-12-13-8(11)17-7)6(14(15)16)2-5(4)10/h1-2H.
What are the key properties of 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole has a molecular weight of 353.02 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole is sourced from PubChem (CID 114771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).