2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone

C15H14Cl2O2 — CID 163926312

IUPAC2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C15H14Cl2O2/c1-9(18)15-6-14(7-15,8-15)5-13(19)10-2-3-11(16)12(17)4-10/h2-4H,5-8H2,1H3
InChIKeyKDHDMEFTBKQCFD-UHFFFAOYSA-N
MW297.18 g/mol
LogP4.33
Rot. Bonds4

About 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone

2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 163926312) has the molecular formula C15H14Cl2O2 and a molecular weight of 297.18 g/mol. Its IUPAC name is 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID163926312
Molecular FormulaC15H14Cl2O2
Molecular Weight297.18 g/mol
Exact Mass296.04
IUPAC Name2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C15H14Cl2O2/c1-9(18)15-6-14(7-15,8-15)5-13(19)10-2-3-11(16)12(17)4-10/h2-4H,5-8H2,1H3
InChIKeyKDHDMEFTBKQCFD-UHFFFAOYSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone with MolForge

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Related Compounds

3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
CID 163425201
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 163543434
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
CID 163519835
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone (CID 163926312) is 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone is CC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is KDHDMEFTBKQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2/c1-9(18)15-6-14(7-15,8-15)5-13(19)10-2-3-11(16)12(17)4-10/h2-4H,5-8H2,1H3.
What are the key properties of 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone?
2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 297.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 163926312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).