5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C9H9ClO2 — CID 68567844

IUPAC5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C=C(Cl)C2C3CCC(O3)C12
InChIInChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2
InChIKeyWQLXNEGIQCSHHL-UHFFFAOYSA-N
MW184.62 g/mol
LogP1.49
Rot. Bonds

About 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 68567844) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID68567844
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C=C(Cl)C2C3CCC(O3)C12
InChIInChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2
InChIKeyWQLXNEGIQCSHHL-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 68567844) is 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is O=C1C=C(Cl)C2C3CCC(O3)C12.
What is the InChIKey of 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is WQLXNEGIQCSHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2.
What are the key properties of 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 184.62 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 68567844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).