4-fluoro-2-(2-nitrophenyl)oxane

C11H12FNO3 — CID 153397321

IUPAC4-fluoro-2-(2-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccccc1C1CC(F)CCO1
InChIInChI=1S/C11H12FNO3/c12-8-5-6-16-11(7-8)9-3-1-2-4-10(9)13(14)15/h1-4,8,11H,5-7H2
InChIKeyMRSQFALLOLFPAB-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.78
Rot. Bonds2

About 4-fluoro-2-(2-nitrophenyl)oxane

4-fluoro-2-(2-nitrophenyl)oxane (PubChem CID 153397321) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-fluoro-2-(2-nitrophenyl)oxane.

Molecular Properties

Compound Name4-fluoro-2-(2-nitrophenyl)oxane
PubChem CID153397321
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-fluoro-2-(2-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccccc1C1CC(F)CCO1
InChIInChI=1S/C11H12FNO3/c12-8-5-6-16-11(7-8)9-3-1-2-4-10(9)13(14)15/h1-4,8,11H,5-7H2
InChIKeyMRSQFALLOLFPAB-UHFFFAOYSA-N
XLogP2.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-nitrophenyl)oxane?
The IUPAC name of 4-fluoro-2-(2-nitrophenyl)oxane (CID 153397321) is 4-fluoro-2-(2-nitrophenyl)oxane.
What is the SMILES notation for 4-fluoro-2-(2-nitrophenyl)oxane?
The canonical SMILES for 4-fluoro-2-(2-nitrophenyl)oxane is O=[N+]([O-])c1ccccc1C1CC(F)CCO1.
What is the InChIKey of 4-fluoro-2-(2-nitrophenyl)oxane?
The InChIKey is MRSQFALLOLFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-8-5-6-16-11(7-8)9-3-1-2-4-10(9)13(14)15/h1-4,8,11H,5-7H2.
What are the key properties of 4-fluoro-2-(2-nitrophenyl)oxane?
4-fluoro-2-(2-nitrophenyl)oxane has a molecular weight of 225.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-nitrophenyl)oxane is sourced from PubChem (CID 153397321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).