4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one

C14H14Cl2O2 — CID 70873684

IUPAC4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one
SMILESCC12CCC(c3ccc(Cl)c(Cl)c3)(CC1)C(=O)O2
InChIInChI=1S/C14H14Cl2O2/c1-13-4-6-14(7-5-13,12(17)18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7H2,1H3
InChIKeyJIKIVNCGOWNZPF-UHFFFAOYSA-N
MW285.17 g/mol
LogP4.12
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one

4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one (PubChem CID 70873684) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one
PubChem CID70873684
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one
SMILESCC12CCC(c3ccc(Cl)c(Cl)c3)(CC1)C(=O)O2
InChIInChI=1S/C14H14Cl2O2/c1-13-4-6-14(7-5-13,12(17)18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7H2,1H3
InChIKeyJIKIVNCGOWNZPF-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one (CID 70873684) is 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one is CC12CCC(c3ccc(Cl)c(Cl)c3)(CC1)C(=O)O2.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one?
The InChIKey is JIKIVNCGOWNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c1-13-4-6-14(7-5-13,12(17)18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one?
4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one has a molecular weight of 285.17 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-methyl-2-oxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 70873684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).