2H-xanthene-1,8-dione

C13H8O3 — CID 87091738

IUPAC2H-xanthene-1,8-dione
SMILESO=C1CC=Cc2oc3cccc(=O)c-3cc21
InChIInChI=1S/C13H8O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-3,5-7H,4H2
InChIKeyOCSDTRKMSXQROF-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.34
Rot. Bonds

About 2H-xanthene-1,8-dione

2H-xanthene-1,8-dione (PubChem CID 87091738) has the molecular formula C13H8O3 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2H-xanthene-1,8-dione.

Molecular Properties

Compound Name2H-xanthene-1,8-dione
PubChem CID87091738
Molecular FormulaC13H8O3
Molecular Weight212.20 g/mol
Exact Mass212.05
IUPAC Name2H-xanthene-1,8-dione
SMILESO=C1CC=Cc2oc3cccc(=O)c-3cc21
InChIInChI=1S/C13H8O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-3,5-7H,4H2
InChIKeyOCSDTRKMSXQROF-UHFFFAOYSA-N
XLogP2.34
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-xanthene-1,8-dione?
The IUPAC name of 2H-xanthene-1,8-dione (CID 87091738) is 2H-xanthene-1,8-dione.
What is the SMILES notation for 2H-xanthene-1,8-dione?
The canonical SMILES for 2H-xanthene-1,8-dione is O=C1CC=Cc2oc3cccc(=O)c-3cc21.
What is the InChIKey of 2H-xanthene-1,8-dione?
The InChIKey is OCSDTRKMSXQROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-3,5-7H,4H2.
What are the key properties of 2H-xanthene-1,8-dione?
2H-xanthene-1,8-dione has a molecular weight of 212.20 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-xanthene-1,8-dione is sourced from PubChem (CID 87091738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).