methyl 4-(2-chloropropanoyl)-2-methylbenzoate

C12H13ClO3 — CID 134635112

IUPACmethyl 4-(2-chloropropanoyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)Cl)cc1C
InChIInChI=1S/C12H13ClO3/c1-7-6-9(11(14)8(2)13)4-5-10(7)12(15)16-3/h4-6,8H,1-3H3
InChIKeyNKHYJBAGUKTRNE-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-(2-chloropropanoyl)-2-methylbenzoate

methyl 4-(2-chloropropanoyl)-2-methylbenzoate (PubChem CID 134635112) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(2-chloropropanoyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloropropanoyl)-2-methylbenzoate
PubChem CID134635112
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(2-chloropropanoyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)Cl)cc1C
InChIInChI=1S/C12H13ClO3/c1-7-6-9(11(14)8(2)13)4-5-10(7)12(15)16-3/h4-6,8H,1-3H3
InChIKeyNKHYJBAGUKTRNE-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.59
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-carbonochloridoyl-2-methylbenzoate
CID 141487555
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloropropanoyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(2-chloropropanoyl)-2-methylbenzoate (CID 134635112) is methyl 4-(2-chloropropanoyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(2-chloropropanoyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(2-chloropropanoyl)-2-methylbenzoate is COC(=O)c1ccc(C(=O)C(C)Cl)cc1C.
What is the InChIKey of methyl 4-(2-chloropropanoyl)-2-methylbenzoate?
The InChIKey is NKHYJBAGUKTRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-7-6-9(11(14)8(2)13)4-5-10(7)12(15)16-3/h4-6,8H,1-3H3.
What are the key properties of methyl 4-(2-chloropropanoyl)-2-methylbenzoate?
methyl 4-(2-chloropropanoyl)-2-methylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloropropanoyl)-2-methylbenzoate is sourced from PubChem (CID 134635112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).