5-chlorobicyclo[2.2.2]oct-5-en-2-one

C8H9ClO — CID 130030918

IUPAC5-chlorobicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1CC2CCC1C=C2Cl
InChIInChI=1S/C8H9ClO/c9-7-3-6-2-1-5(7)4-8(6)10/h3,5-6H,1-2,4H2
InChIKeyVWWDZZAMQVWBDC-UHFFFAOYSA-N
MW156.61 g/mol
LogP2.11
Rot. Bonds

About 5-chlorobicyclo[2.2.2]oct-5-en-2-one

5-chlorobicyclo[2.2.2]oct-5-en-2-one (PubChem CID 130030918) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is 5-chlorobicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name5-chlorobicyclo[2.2.2]oct-5-en-2-one
PubChem CID130030918
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name5-chlorobicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1CC2CCC1C=C2Cl
InChIInChI=1S/C8H9ClO/c9-7-3-6-2-1-5(7)4-8(6)10/h3,5-6H,1-2,4H2
InChIKeyVWWDZZAMQVWBDC-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chlorobicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 5-chlorobicyclo[2.2.2]oct-5-en-2-one (CID 130030918) is 5-chlorobicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 5-chlorobicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 5-chlorobicyclo[2.2.2]oct-5-en-2-one is O=C1CC2CCC1C=C2Cl.
What is the InChIKey of 5-chlorobicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is VWWDZZAMQVWBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO/c9-7-3-6-2-1-5(7)4-8(6)10/h3,5-6H,1-2,4H2.
What are the key properties of 5-chlorobicyclo[2.2.2]oct-5-en-2-one?
5-chlorobicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 156.61 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorobicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 130030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).