1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane

C12H14Cl2O3 — CID 159502600

IUPAC1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
SMILESCC(=O)c1cc(C)cc(C(C)=O)c1O.ClCCl
InChIInChI=1S/C11H12O3.CH2Cl2/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13;2-1-3/h4-5,14H,1-3H3;1H2
InChIKeyLZORTJVJIWANIK-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.53
Rot. Bonds2

About 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane

1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane (PubChem CID 159502600) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane.

Molecular Properties

Compound Name1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
PubChem CID159502600
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
SMILESCC(=O)c1cc(C)cc(C(C)=O)c1O.ClCCl
InChIInChI=1S/C11H12O3.CH2Cl2/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13;2-1-3/h4-5,14H,1-3H3;1H2
InChIKeyLZORTJVJIWANIK-UHFFFAOYSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane?
The IUPAC name of 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane (CID 159502600) is 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane.
What is the SMILES notation for 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane?
The canonical SMILES for 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane is CC(=O)c1cc(C)cc(C(C)=O)c1O.ClCCl.
What is the InChIKey of 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane?
The InChIKey is LZORTJVJIWANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.CH2Cl2/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13;2-1-3/h4-5,14H,1-3H3;1H2.
What are the key properties of 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane?
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane has a molecular weight of 277.15 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane is sourced from PubChem (CID 159502600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).