methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate

C12H13ClO3 — CID 131373330

IUPACmethyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCl)c(CC(C)=O)c1
InChIInChI=1S/C12H13ClO3/c1-8(14)5-11-6-9(12(15)16-2)3-4-10(11)7-13/h3-4,6H,5,7H2,1-2H3
InChIKeyAMARYHBLKZDLRN-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate

methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate (PubChem CID 131373330) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
PubChem CID131373330
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCl)c(CC(C)=O)c1
InChIInChI=1S/C12H13ClO3/c1-8(14)5-11-6-9(12(15)16-2)3-4-10(11)7-13/h3-4,6H,5,7H2,1-2H3
InChIKeyAMARYHBLKZDLRN-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.34
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-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
methyl 4-(chloromethyl)-3-hydrazinylbenzoate
CID 130894965
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
1-[5-amino-2-(chloromethyl)phenyl]propan-2-one
CID 131214073
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate?
The IUPAC name of methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate (CID 131373330) is methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate?
The canonical SMILES for methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate is COC(=O)c1ccc(CCl)c(CC(C)=O)c1.
What is the InChIKey of methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate?
The InChIKey is AMARYHBLKZDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(14)5-11-6-9(12(15)16-2)3-4-10(11)7-13/h3-4,6H,5,7H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate?
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate has a molecular weight of 240.69 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate is sourced from PubChem (CID 131373330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).