2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole

C8H2F2IN3O3 — CID 114771649

IUPAC2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)c(-c2nnc(I)o2)c1F
InChIInChI=1S/C8H2F2IN3O3/c9-3-1-2-4(14(15)16)6(10)5(3)7-12-13-8(11)17-7/h1-2H
InChIKeyYTWSOBBVZZMYJL-UHFFFAOYSA-N
MW353.02 g/mol
LogP2.53
Rot. Bonds2

About 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole

2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole (PubChem CID 114771649) has the molecular formula C8H2F2IN3O3 and a molecular weight of 353.02 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
PubChem CID114771649
Molecular FormulaC8H2F2IN3O3
Molecular Weight353.02 g/mol
Exact Mass352.91
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)c(-c2nnc(I)o2)c1F
InChIInChI=1S/C8H2F2IN3O3/c9-3-1-2-4(14(15)16)6(10)5(3)7-12-13-8(11)17-7/h1-2H
InChIKeyYTWSOBBVZZMYJL-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

1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771632
2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 79757384
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
4-(2,6-difluoro-3-nitrophenyl)-1,3,5-triazin-2-amine
CID 79767338
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 79756615
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79768439

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole (CID 114771649) is 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(F)c(-c2nnc(I)o2)c1F.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
The InChIKey is YTWSOBBVZZMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2IN3O3/c9-3-1-2-4(14(15)16)6(10)5(3)7-12-13-8(11)17-7/h1-2H.
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole?
2-(2,6-difluoro-3-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-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole is sourced from PubChem (CID 114771649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).