4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione

C8H4AlFO4 — CID 133064959

IUPAC4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
SMILESO=C1O[Al](F)OC(=O)c2ccc1cc2
InChIInChI=1S/C8H6O4.Al.FH/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H/q;+3;/p-3
InChIKeyNAUHRJNNOPBDRL-UHFFFAOYSA-K
MW210.10 g/mol
LogP0.97
Rot. Bonds

About 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione

4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione (PubChem CID 133064959) has the molecular formula C8H4AlFO4 and a molecular weight of 210.10 g/mol. Its IUPAC name is 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione.

Molecular Properties

Compound Name4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
PubChem CID133064959
Molecular FormulaC8H4AlFO4
Molecular Weight210.10 g/mol
Exact Mass209.99
IUPAC Name4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
SMILESO=C1O[Al](F)OC(=O)c2ccc1cc2
InChIInChI=1S/C8H6O4.Al.FH/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H/q;+3;/p-3
InChIKeyNAUHRJNNOPBDRL-UHFFFAOYSA-K
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The IUPAC name of 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione (CID 133064959) is 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione.
What is the SMILES notation for 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The canonical SMILES for 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione is O=C1O[Al](F)OC(=O)c2ccc1cc2.
What is the InChIKey of 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The InChIKey is NAUHRJNNOPBDRL-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H6O4.Al.FH/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H/q;+3;/p-3.
What are the key properties of 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione has a molecular weight of 210.10 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione is sourced from PubChem (CID 133064959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).