xanthen-9-one

C13H8O2 — CID 7020

IUPACxanthen-9-one
SMILESO=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyJNELGWHKGNBSMD-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.95
Rot. Bonds

About xanthen-9-one

xanthen-9-one (PubChem CID 7020) has the molecular formula C13H8O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is xanthen-9-one.

Molecular Properties

Compound Namexanthen-9-one
PubChem CID7020
Molecular FormulaC13H8O2
Molecular Weight196.21 g/mol
Exact Mass196.05
IUPAC Namexanthen-9-one
SMILESO=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyJNELGWHKGNBSMD-UHFFFAOYSA-N
XLogP2.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Flavonol
CID 11349
Flavanone
CID 10251
Phenyl Salicylate
CID 8361
Flavone
CID 10680
Phenyl benzoate
CID 7169
6-Methoxyflavone
CID 147157
Isoflavone
CID 72304
Flavone-8-Acetic Acid
CID 55748
5-Hydroxyflavone
CID 68112
6-Hydroxyflavone
CID 72279
2'-Hydroxyflavone
CID 161860
4'-Hydroxyflavanone
CID 165506

Frequently Asked Questions

What is the IUPAC name of xanthen-9-one?
The IUPAC name of xanthen-9-one (CID 7020) is xanthen-9-one.
What is the SMILES notation for xanthen-9-one?
The canonical SMILES for xanthen-9-one is O=c1c2ccccc2oc2ccccc12.
What is the InChIKey of xanthen-9-one?
The InChIKey is JNELGWHKGNBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H.
What are the key properties of xanthen-9-one?
xanthen-9-one has a molecular weight of 196.21 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for xanthen-9-one is sourced from PubChem (CID 7020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).