3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one

C15H17ClO — CID 18378996

IUPAC3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one
SMILESO=C1C2CCC1CC(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClO/c16-14-5-1-10(2-6-14)7-11-8-12-3-4-13(9-11)15(12)17/h1-2,5-6,11-13H,3-4,7-9H2
InChIKeyOMRUYBGJWMPFHS-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.89
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one

3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one (PubChem CID 18378996) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one
PubChem CID18378996
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one
SMILESO=C1C2CCC1CC(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClO/c16-14-5-1-10(2-6-14)7-11-8-12-3-4-13(9-11)15(12)17/h1-2,5-6,11-13H,3-4,7-9H2
InChIKeyOMRUYBGJWMPFHS-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one (CID 18378996) is 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one is O=C1C2CCC1CC(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one?
The InChIKey is OMRUYBGJWMPFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO/c16-14-5-1-10(2-6-14)7-11-8-12-3-4-13(9-11)15(12)17/h1-2,5-6,11-13H,3-4,7-9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one?
3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one has a molecular weight of 248.75 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 18378996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).