methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate

C11H10Cl2O3 — CID 146011211

IUPACmethyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)Cl)c(C)c1
InChIInChI=1S/C11H10Cl2O3/c1-6-5-7(11(15)16-2)3-4-8(6)9(14)10(12)13/h3-5,10H,1-2H3
InChIKeyWVWKDDHPRBYOOF-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.77
Rot. Bonds3

About methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate

methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate (PubChem CID 146011211) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
PubChem CID146011211
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)Cl)c(C)c1
InChIInChI=1S/C11H10Cl2O3/c1-6-5-7(11(15)16-2)3-4-8(6)9(14)10(12)13/h3-5,10H,1-2H3
InChIKeyWVWKDDHPRBYOOF-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate (CID 146011211) is methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate is COC(=O)c1ccc(C(=O)C(Cl)Cl)c(C)c1.
What is the InChIKey of methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate?
The InChIKey is WVWKDDHPRBYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-6-5-7(11(15)16-2)3-4-8(6)9(14)10(12)13/h3-5,10H,1-2H3.
What are the key properties of methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate?
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate has a molecular weight of 261.10 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate is sourced from PubChem (CID 146011211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).