3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C10H6ClFO — CID 135044094

IUPAC3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFc1ccc2c(c1Cl)C1C=CC2O1
InChIInChI=1S/C10H6ClFO/c11-10-6(12)2-1-5-7-3-4-8(13-7)9(5)10/h1-4,7-8H
InChIKeyIWYZCOWFWVFHDL-UHFFFAOYSA-N
MW196.61 g/mol
LogP3.16
Rot. Bonds

About 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 135044094) has the molecular formula C10H6ClFO and a molecular weight of 196.61 g/mol. Its IUPAC name is 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID135044094
Molecular FormulaC10H6ClFO
Molecular Weight196.61 g/mol
Exact Mass196.01
IUPAC Name3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFc1ccc2c(c1Cl)C1C=CC2O1
InChIInChI=1S/C10H6ClFO/c11-10-6(12)2-1-5-7-3-4-8(13-7)9(5)10/h1-4,7-8H
InChIKeyIWYZCOWFWVFHDL-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 135044094) is 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is Fc1ccc2c(c1Cl)C1C=CC2O1.
What is the InChIKey of 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is IWYZCOWFWVFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO/c11-10-6(12)2-1-5-7-3-4-8(13-7)9(5)10/h1-4,7-8H.
What are the key properties of 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 196.61 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 135044094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).