1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one

C11H12Cl2O2 — CID 130517010

IUPAC1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-6(2)10(14)11(15)8-4-3-7(12)5-9(8)13/h3-6,10,14H,1-2H3
InChIKeyCLWFTLASMQWECZ-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one

1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one (PubChem CID 130517010) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
PubChem CID130517010
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-6(2)10(14)11(15)8-4-3-7(12)5-9(8)13/h3-6,10,14H,1-2H3
InChIKeyCLWFTLASMQWECZ-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
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1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
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1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
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1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
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2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
2-(cyclopropylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100516
2-(benzenesulfinyl)-1-(2,4-dichlorophenyl)propan-1-one
CID 64637609
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one (CID 130517010) is 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one is CC(C)C(O)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one?
The InChIKey is CLWFTLASMQWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-6(2)10(14)11(15)8-4-3-7(12)5-9(8)13/h3-6,10,14H,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one?
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one has a molecular weight of 247.12 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 130517010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).