1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone

C18H23ClO — CID 59686897

IUPAC1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone
SMILESCC(=O)C1CC2CC(Cl)C(Cc3ccccc3)C(C2)C1
InChIInChI=1S/C18H23ClO/c1-12(20)15-7-14-8-16(11-15)17(18(19)10-14)9-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3
InChIKeyBMYWSZQLMVGEBZ-UHFFFAOYSA-N
MW290.83 g/mol
LogP4.48
Rot. Bonds3

About 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone

1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone (PubChem CID 59686897) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone.

Molecular Properties

Compound Name1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone
PubChem CID59686897
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone
SMILESCC(=O)C1CC2CC(Cl)C(Cc3ccccc3)C(C2)C1
InChIInChI=1S/C18H23ClO/c1-12(20)15-7-14-8-16(11-15)17(18(19)10-14)9-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3
InChIKeyBMYWSZQLMVGEBZ-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone?
The IUPAC name of 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone (CID 59686897) is 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone.
What is the SMILES notation for 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone?
The canonical SMILES for 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone is CC(=O)C1CC2CC(Cl)C(Cc3ccccc3)C(C2)C1.
What is the InChIKey of 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone?
The InChIKey is BMYWSZQLMVGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-12(20)15-7-14-8-16(11-15)17(18(19)10-14)9-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3.
What are the key properties of 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone?
1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone has a molecular weight of 290.83 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-7-chloro-3-bicyclo[3.3.1]nonanyl)ethanone is sourced from PubChem (CID 59686897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).