2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one

C13H16BrClO — CID 66248813

IUPAC2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1c(C)cccc1Cl
InChIInChI=1S/C13H16BrClO/c1-3-5-13(16)11(14)8-10-9(2)6-4-7-12(10)15/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyVYCRDRBADYRXGZ-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.32
Rot. Bonds5

About 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one

2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one (PubChem CID 66248813) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
PubChem CID66248813
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1c(C)cccc1Cl
InChIInChI=1S/C13H16BrClO/c1-3-5-13(16)11(14)8-10-9(2)6-4-7-12(10)15/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyVYCRDRBADYRXGZ-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one
CID 55195228
2-chloro-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 70611022
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one
CID 62395729
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
(3R)-3-bromoheptan-4-one
CID 86325268
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one (CID 66248813) is 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one is CCCC(=O)C(Br)Cc1c(C)cccc1Cl.
What is the InChIKey of 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one?
The InChIKey is VYCRDRBADYRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-3-5-13(16)11(14)8-10-9(2)6-4-7-12(10)15/h4,6-7,11H,3,5,8H2,1-2H3.
What are the key properties of 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one?
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one has a molecular weight of 303.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one is sourced from PubChem (CID 66248813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).