1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one

C11H12Cl2O2 — CID 116923109

IUPAC1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-2-7(6-14)11(15)9-4-3-8(12)5-10(9)13/h3-5,7,14H,2,6H2,1H3
InChIKeyDXKJALNSHVMJIT-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.19
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one

1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one (PubChem CID 116923109) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
PubChem CID116923109
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-2-7(6-14)11(15)9-4-3-8(12)5-10(9)13/h3-5,7,14H,2,6H2,1H3
InChIKeyDXKJALNSHVMJIT-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
1-(2,4-dichlorophenyl)-2-(2-ethoxyethoxy)propan-1-one
CID 43798400
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
diethyl 2-(2,4-dichlorobenzoyl)pentanedioate
CID 10473716
1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
CID 115483423

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one (CID 116923109) is 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one is CCC(CO)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one?
The InChIKey is DXKJALNSHVMJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-2-7(6-14)11(15)9-4-3-8(12)5-10(9)13/h3-5,7,14H,2,6H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one?
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one has a molecular weight of 247.12 g/mol, XLogP of 3.19, 4 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-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 116923109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).