3-(3,5-dichlorobenzoyl)cyclohexan-1-one

C13H12Cl2O2 — CID 79626074

IUPAC3-(3,5-dichlorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H12Cl2O2/c14-10-4-9(5-11(15)7-10)13(17)8-2-1-3-12(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyYDHCTKUASOHEOA-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.94
Rot. Bonds2

About 3-(3,5-dichlorobenzoyl)cyclohexan-1-one

3-(3,5-dichlorobenzoyl)cyclohexan-1-one (PubChem CID 79626074) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-(3,5-dichlorobenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorobenzoyl)cyclohexan-1-one
PubChem CID79626074
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Name3-(3,5-dichlorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H12Cl2O2/c14-10-4-9(5-11(15)7-10)13(17)8-2-1-3-12(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyYDHCTKUASOHEOA-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-5-fluorobenzoyl)cyclopentan-1-one
CID 114454004
3-(2,6-dichlorobenzoyl)cyclohexan-1-one
CID 79625699
3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one
CID 79625852
3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
CID 114859315
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702
3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one
CID 79625100
(3-chloro-5-methylphenyl)-cyclobutylmethanone
CID 115811495
3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one
CID 79625627
(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
(3-amino-5-chlorophenyl)-cycloheptylmethanone
CID 116597497
3-(2-chloro-6-fluorobenzoyl)cyclohexan-1-one
CID 79624962
3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
CID 107104941

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorobenzoyl)cyclohexan-1-one?
The IUPAC name of 3-(3,5-dichlorobenzoyl)cyclohexan-1-one (CID 79626074) is 3-(3,5-dichlorobenzoyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3,5-dichlorobenzoyl)cyclohexan-1-one?
The canonical SMILES for 3-(3,5-dichlorobenzoyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 3-(3,5-dichlorobenzoyl)cyclohexan-1-one?
The InChIKey is YDHCTKUASOHEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c14-10-4-9(5-11(15)7-10)13(17)8-2-1-3-12(16)6-8/h4-5,7-8H,1-3,6H2.
What are the key properties of 3-(3,5-dichlorobenzoyl)cyclohexan-1-one?
3-(3,5-dichlorobenzoyl)cyclohexan-1-one has a molecular weight of 271.14 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorobenzoyl)cyclohexan-1-one is sourced from PubChem (CID 79626074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).