6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol

C11H11FN2O8 — CID 155887225

IUPAC6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(OC2OCC(O)C(O)C2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O8/c12-9-10(16)7(15)4-21-11(9)22-8-2-1-5(13(17)18)3-6(8)14(19)20/h1-3,7,9-11,15-16H,4H2
InChIKeyFFZAEQIDAVDSET-UHFFFAOYSA-N
MW318.21 g/mol
LogP0.30
Rot. Bonds4

About 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol

6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol (PubChem CID 155887225) has the molecular formula C11H11FN2O8 and a molecular weight of 318.21 g/mol. Its IUPAC name is 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol.

Molecular Properties

Compound Name6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
PubChem CID155887225
Molecular FormulaC11H11FN2O8
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(OC2OCC(O)C(O)C2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O8/c12-9-10(16)7(15)4-21-11(9)22-8-2-1-5(13(17)18)3-6(8)14(19)20/h1-3,7,9-11,15-16H,4H2
InChIKeyFFZAEQIDAVDSET-UHFFFAOYSA-N
XLogP0.30
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
CID 125028748
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol?
The IUPAC name of 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol (CID 155887225) is 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol.
What is the SMILES notation for 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol?
The canonical SMILES for 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol is O=[N+]([O-])c1ccc(OC2OCC(O)C(O)C2F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol?
The InChIKey is FFZAEQIDAVDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O8/c12-9-10(16)7(15)4-21-11(9)22-8-2-1-5(13(17)18)3-6(8)14(19)20/h1-3,7,9-11,15-16H,4H2.
What are the key properties of 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol?
6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol has a molecular weight of 318.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol is sourced from PubChem (CID 155887225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).