5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one

C20H22O2 — CID 66835865

IUPAC5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2CC1CC2c1ccc(C2CC3CC2CC3=O)cc1
InChIInChI=1S/C20H22O2/c21-19-9-13-5-15(19)7-17(13)11-1-2-12(4-3-11)18-8-16-6-14(18)10-20(16)22/h1-4,13-18H,5-10H2
InChIKeyNGQOKYGYCNLMTB-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.85
Rot. Bonds2

About 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one

5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 66835865) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one
PubChem CID66835865
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2CC1CC2c1ccc(C2CC3CC2CC3=O)cc1
InChIInChI=1S/C20H22O2/c21-19-9-13-5-15(19)7-17(13)11-1-2-12(4-3-11)18-8-16-6-14(18)10-20(16)22/h1-4,13-18H,5-10H2
InChIKeyNGQOKYGYCNLMTB-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one (CID 66835865) is 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one is O=C1CC2CC1CC2c1ccc(C2CC3CC2CC3=O)cc1.
What is the InChIKey of 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is NGQOKYGYCNLMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c21-19-9-13-5-15(19)7-17(13)11-1-2-12(4-3-11)18-8-16-6-14(18)10-20(16)22/h1-4,13-18H,5-10H2.
What are the key properties of 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one?
5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 66835865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).