3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid

C15H16O3 — CID 2725097

IUPAC3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18)
InChIKeyGGRGOXDLLVXREZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds3

About 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid

3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2725097) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2725097
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18)
InChIKeyGGRGOXDLLVXREZ-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 2725097) is 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GGRGOXDLLVXREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18).
What are the key properties of 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2725097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).