3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole

C9H6FN3O4 — CID 112722525

IUPAC3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1ncon1
InChIInChI=1S/C9H6FN3O4/c10-6-1-2-7(13(14)15)8(3-6)16-4-9-11-5-17-12-9/h1-3,5H,4H2
InChIKeyOUUVJEQOAPBBMX-UHFFFAOYSA-N
MW239.16 g/mol
LogP1.70
Rot. Bonds4

About 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole

3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 112722525) has the molecular formula C9H6FN3O4 and a molecular weight of 239.16 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID112722525
Molecular FormulaC9H6FN3O4
Molecular Weight239.16 g/mol
Exact Mass239.03
IUPAC Name3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1ncon1
InChIInChI=1S/C9H6FN3O4/c10-6-1-2-7(13(14)15)8(3-6)16-4-9-11-5-17-12-9/h1-3,5H,4H2
InChIKeyOUUVJEQOAPBBMX-UHFFFAOYSA-N
XLogP1.70
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 47394070
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913703
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882949
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 112722525) is 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(F)cc1OCc1ncon1.
What is the InChIKey of 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is OUUVJEQOAPBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O4/c10-6-1-2-7(13(14)15)8(3-6)16-4-9-11-5-17-12-9/h1-3,5H,4H2.
What are the key properties of 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 239.16 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 112722525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).