5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole

C11H14FN3O3 — CID 86680023

IUPAC5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC2OC2CC1
InChIInChI=1S/C11H14FN3O3/c1-14-10(7(6-13-14)15(16)17)11(12)4-2-8-9(18-8)3-5-11/h6,8-9H,2-5H2,1H3
InChIKeyXKBJUACTDXKCHY-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.83
Rot. Bonds2

About 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole

5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole (PubChem CID 86680023) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole
PubChem CID86680023
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC2OC2CC1
InChIInChI=1S/C11H14FN3O3/c1-14-10(7(6-13-14)15(16)17)11(12)4-2-8-9(18-8)3-5-11/h6,8-9H,2-5H2,1H3
InChIKeyXKBJUACTDXKCHY-UHFFFAOYSA-N
XLogP1.83
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole (CID 86680023) is 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1C1(F)CCC2OC2CC1.
What is the InChIKey of 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole?
The InChIKey is XKBJUACTDXKCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-14-10(7(6-13-14)15(16)17)11(12)4-2-8-9(18-8)3-5-11/h6,8-9H,2-5H2,1H3.
What are the key properties of 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole?
5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole has a molecular weight of 255.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 86680023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).