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

C12H10FN3O4 — CID 47394070

IUPAC5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1noc(C2CC2)n1
InChIInChI=1S/C12H10FN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyPPUDVECWAKCKRQ-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.57
Rot. Bonds5

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

5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 47394070) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID47394070
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1noc(C2CC2)n1
InChIInChI=1S/C12H10FN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyPPUDVECWAKCKRQ-UHFFFAOYSA-N
XLogP2.57
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.57
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-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 48838162
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-6-fluorobenzamide
CID 86790986
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-4-methylbenzoic acid
CID 61497495
[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-3,5-difluorophenyl]methanol
CID 79887566

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 47394070) is 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(F)cc1OCc1noc(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is PPUDVECWAKCKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 279.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47394070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).