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

C10H7FN4O6 — CID 175672848

IUPAC5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(F)([N+](=O)[O-])[N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H7FN4O6/c1-20-7-4-2-6(3-5-7)8-12-9(21-13-8)10(11,14(16)17)15(18)19/h2-5H,1H3
InChIKeyQXXGGBQOUKXUDK-UHFFFAOYSA-N
MW298.19 g/mol
LogP1.38
Rot. Bonds5

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

5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 175672848) has the molecular formula C10H7FN4O6 and a molecular weight of 298.19 g/mol. Its IUPAC name is 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID175672848
Molecular FormulaC10H7FN4O6
Molecular Weight298.19 g/mol
Exact Mass298.03
IUPAC Name5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(F)([N+](=O)[O-])[N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H7FN4O6/c1-20-7-4-2-6(3-5-7)8-12-9(21-13-8)10(11,14(16)17)15(18)19/h2-5H,1H3
InChIKeyQXXGGBQOUKXUDK-UHFFFAOYSA-N
XLogP1.38
TPSA134.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 175672848) is 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C(F)([N+](=O)[O-])[N+](=O)[O-])n2)cc1.
What is the InChIKey of 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is QXXGGBQOUKXUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O6/c1-20-7-4-2-6(3-5-7)8-12-9(21-13-8)10(11,14(16)17)15(18)19/h2-5H,1H3.
What are the key properties of 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 298.19 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro(dinitro)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 175672848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).