3,6-diethynylxanthen-9-one

C17H8O2 — CID 122205097

IUPAC3,6-diethynylxanthen-9-one
SMILESC#Cc1ccc2c(=O)c3ccc(C#C)cc3oc2c1
InChIInChI=1S/C17H8O2/c1-3-11-5-7-13-15(9-11)19-16-10-12(4-2)6-8-14(16)17(13)18/h1-2,5-10H
InChIKeyQPMXYPYTBZLZHS-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.91
Rot. Bonds

About 3,6-diethynylxanthen-9-one

3,6-diethynylxanthen-9-one (PubChem CID 122205097) has the molecular formula C17H8O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3,6-diethynylxanthen-9-one.

Molecular Properties

Compound Name3,6-diethynylxanthen-9-one
PubChem CID122205097
Molecular FormulaC17H8O2
Molecular Weight244.25 g/mol
Exact Mass244.05
IUPAC Name3,6-diethynylxanthen-9-one
SMILESC#Cc1ccc2c(=O)c3ccc(C#C)cc3oc2c1
InChIInChI=1S/C17H8O2/c1-3-11-5-7-13-15(9-11)19-16-10-12(4-2)6-8-14(16)17(13)18/h1-2,5-10H
InChIKeyQPMXYPYTBZLZHS-UHFFFAOYSA-N
XLogP2.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethynylxanthen-9-one?
The IUPAC name of 3,6-diethynylxanthen-9-one (CID 122205097) is 3,6-diethynylxanthen-9-one.
What is the SMILES notation for 3,6-diethynylxanthen-9-one?
The canonical SMILES for 3,6-diethynylxanthen-9-one is C#Cc1ccc2c(=O)c3ccc(C#C)cc3oc2c1.
What is the InChIKey of 3,6-diethynylxanthen-9-one?
The InChIKey is QPMXYPYTBZLZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O2/c1-3-11-5-7-13-15(9-11)19-16-10-12(4-2)6-8-14(16)17(13)18/h1-2,5-10H.
What are the key properties of 3,6-diethynylxanthen-9-one?
3,6-diethynylxanthen-9-one has a molecular weight of 244.25 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethynylxanthen-9-one is sourced from PubChem (CID 122205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).