9,9-dichloro-9aH-xanthen-1-one

C13H8Cl2O2 — CID 141110379

IUPAC9,9-dichloro-9aH-xanthen-1-one
SMILESO=C1C=CC=C2Oc3ccccc3C(Cl)(Cl)C12
InChIInChI=1S/C13H8Cl2O2/c14-13(15)8-4-1-2-6-10(8)17-11-7-3-5-9(16)12(11)13/h1-7,12H
InChIKeyFFUAXKLAJVQJPL-UHFFFAOYSA-N
MW267.11 g/mol
LogP3.35
Rot. Bonds

About 9,9-dichloro-9aH-xanthen-1-one

9,9-dichloro-9aH-xanthen-1-one (PubChem CID 141110379) has the molecular formula C13H8Cl2O2 and a molecular weight of 267.11 g/mol. Its IUPAC name is 9,9-dichloro-9aH-xanthen-1-one.

Molecular Properties

Compound Name9,9-dichloro-9aH-xanthen-1-one
PubChem CID141110379
Molecular FormulaC13H8Cl2O2
Molecular Weight267.11 g/mol
Exact Mass265.99
IUPAC Name9,9-dichloro-9aH-xanthen-1-one
SMILESO=C1C=CC=C2Oc3ccccc3C(Cl)(Cl)C12
InChIInChI=1S/C13H8Cl2O2/c14-13(15)8-4-1-2-6-10(8)17-11-7-3-5-9(16)12(11)13/h1-7,12H
InChIKeyFFUAXKLAJVQJPL-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dichloro-9aH-xanthen-1-one?
The IUPAC name of 9,9-dichloro-9aH-xanthen-1-one (CID 141110379) is 9,9-dichloro-9aH-xanthen-1-one.
What is the SMILES notation for 9,9-dichloro-9aH-xanthen-1-one?
The canonical SMILES for 9,9-dichloro-9aH-xanthen-1-one is O=C1C=CC=C2Oc3ccccc3C(Cl)(Cl)C12.
What is the InChIKey of 9,9-dichloro-9aH-xanthen-1-one?
The InChIKey is FFUAXKLAJVQJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2/c14-13(15)8-4-1-2-6-10(8)17-11-7-3-5-9(16)12(11)13/h1-7,12H.
What are the key properties of 9,9-dichloro-9aH-xanthen-1-one?
9,9-dichloro-9aH-xanthen-1-one has a molecular weight of 267.11 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dichloro-9aH-xanthen-1-one is sourced from PubChem (CID 141110379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).