1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one

C11H13ClO2 — CID 139652422

IUPAC1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-3-7(2)11(14)9-5-4-8(13)6-10(9)12/h4-7,13H,3H2,1-2H3
InChIKeyNWCQDKKICZDFOF-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one

1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one (PubChem CID 139652422) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
PubChem CID139652422
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-3-7(2)11(14)9-5-4-8(13)6-10(9)12/h4-7,13H,3H2,1-2H3
InChIKeyNWCQDKKICZDFOF-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one (CID 139652422) is 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(O)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one?
The InChIKey is NWCQDKKICZDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-7(2)11(14)9-5-4-8(13)6-10(9)12/h4-7,13H,3H2,1-2H3.
What are the key properties of 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one?
1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one has a molecular weight of 212.68 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 139652422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).