2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid

C14H8O5 — CID 22153878

IUPAC2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C14H8O5/c15-12(14(16)17)8-4-3-7-11-13(8)19-10-6-2-1-5-9(10)18-11/h1-7H,(H,16,17)
InChIKeyTZSFPWFVXNTFMP-UHFFFAOYSA-N
MW256.21 g/mol
LogP2.85
Rot. Bonds2

About 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid

2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid (PubChem CID 22153878) has the molecular formula C14H8O5 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid.

Molecular Properties

Compound Name2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid
PubChem CID22153878
Molecular FormulaC14H8O5
Molecular Weight256.21 g/mol
Exact Mass256.04
IUPAC Name2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C14H8O5/c15-12(14(16)17)8-4-3-7-11-13(8)19-10-6-2-1-5-9(10)18-11/h1-7H,(H,16,17)
InChIKeyTZSFPWFVXNTFMP-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid?
The IUPAC name of 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid (CID 22153878) is 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid.
What is the SMILES notation for 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid?
The canonical SMILES for 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid is O=C(O)C(=O)c1cccc2c1Oc1ccccc1O2.
What is the InChIKey of 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid?
The InChIKey is TZSFPWFVXNTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5/c15-12(14(16)17)8-4-3-7-11-13(8)19-10-6-2-1-5-9(10)18-11/h1-7H,(H,16,17).
What are the key properties of 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid?
2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid has a molecular weight of 256.21 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid is sourced from PubChem (CID 22153878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).