methyl 3-(2-chlorophenyl)-2-oxopropanoate

C10H9ClO3 — CID 18370669

IUPACmethyl 3-(2-chlorophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyJTIINAQJJSFDDW-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.62
Rot. Bonds3

About methyl 3-(2-chlorophenyl)-2-oxopropanoate

methyl 3-(2-chlorophenyl)-2-oxopropanoate (PubChem CID 18370669) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-2-oxopropanoate
PubChem CID18370669
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 3-(2-chlorophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyJTIINAQJJSFDDW-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-2-oxopropanoate (CID 18370669) is methyl 3-(2-chlorophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-2-oxopropanoate?
The InChIKey is JTIINAQJJSFDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-2-oxopropanoate?
methyl 3-(2-chlorophenyl)-2-oxopropanoate has a molecular weight of 212.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).