3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one

C13H12BrClO2 — CID 79625100

IUPAC3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C13H12BrClO2/c14-12-5-4-9(15)7-11(12)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyJGAHYUNDELNPMB-UHFFFAOYSA-N
MW315.59 g/mol
LogP4.04
Rot. Bonds2

About 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one

3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one (PubChem CID 79625100) has the molecular formula C13H12BrClO2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one
PubChem CID79625100
Molecular FormulaC13H12BrClO2
Molecular Weight315.59 g/mol
Exact Mass313.97
IUPAC Name3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C13H12BrClO2/c14-12-5-4-9(15)7-11(12)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyJGAHYUNDELNPMB-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-chlorobenzoyl)cyclopentan-1-one
CID 79639902
3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
CID 114859315
3-(3,5-dichlorobenzoyl)cyclohexan-1-one
CID 79626074
(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
3-(2,6-dichlorobenzoyl)cyclohexan-1-one
CID 79625699
(2-amino-5-chlorophenyl)-cyclopentylmethanone
CID 57148453
3-(2,3-dimethylbenzoyl)cyclohexan-1-one
CID 79625320
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702
(4-chloro-2-fluorophenyl)-cyclopentylmethanone
CID 24724178
(5-chloro-2-methoxyphenyl)-[(3S)-piperidin-3-yl]methanone
CID 93188912

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one?
The IUPAC name of 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one (CID 79625100) is 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2cc(Cl)ccc2Br)C1.
What is the InChIKey of 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one?
The InChIKey is JGAHYUNDELNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2/c14-12-5-4-9(15)7-11(12)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2.
What are the key properties of 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one?
3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one has a molecular weight of 315.59 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorobenzoyl)cyclohexan-1-one is sourced from PubChem (CID 79625100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).