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

C11H10FN3O4 — CID 112724029

IUPAC3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCCc1noc(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10FN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3
InChIKeyOHIRKDSARPODAZ-UHFFFAOYSA-N
MW267.22 g/mol
LogP2.26
Rot. Bonds5

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

3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 112724029) has the molecular formula C11H10FN3O4 and a molecular weight of 267.22 g/mol. Its IUPAC name is 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID112724029
Molecular FormulaC11H10FN3O4
Molecular Weight267.22 g/mol
Exact Mass267.07
IUPAC Name3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCCc1noc(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10FN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3
InChIKeyOHIRKDSARPODAZ-UHFFFAOYSA-N
XLogP2.26
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 52.26
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

5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
(1R)-1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-fluorophenyl]ethanamine
CID 63368171
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 47394070
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 115595414

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 112724029) is 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is CCc1noc(COc2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is OHIRKDSARPODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3.
What are the key properties of 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 267.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 112724029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).