methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate

C10H9ClO3 — CID 14697243

IUPACmethyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1CCl
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5H,6H2,1H3
InChIKeyMWQGXVKNBHHBES-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate

methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate (PubChem CID 14697243) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
PubChem CID14697243
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1CCl
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5H,6H2,1H3
InChIKeyMWQGXVKNBHHBES-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(aminooxymethyl)phenyl]-2-oxoacetate
CID 139974015
methyl 2-[2-[(dimethylamino)methyl]phenyl]-2-oxoacetate
CID 22446584
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
CID 143380494
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 57384101
(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
CID 90868224
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
CID 14145191
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
phenyl 2-(chloromethyl)benzoate
CID 19609280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate (CID 14697243) is methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccccc1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate?
The InChIKey is MWQGXVKNBHHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate?
methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate has a molecular weight of 212.63 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 14697243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).