methyl 3-chloro-2-oxo-3-phenylpropanoate

C10H9ClO3 — CID 11769817

IUPACmethyl 3-chloro-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyLQGLOOLNAIZIIW-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.71
Rot. Bonds3

About methyl 3-chloro-2-oxo-3-phenylpropanoate

methyl 3-chloro-2-oxo-3-phenylpropanoate (PubChem CID 11769817) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 3-chloro-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-oxo-3-phenylpropanoate
PubChem CID11769817
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 3-chloro-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyLQGLOOLNAIZIIW-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

Ethyl alpha-oxobenzenebutanoate
CID 562087
Chlorfenprop-methyl
CID 26693
3-Phenylpyruvate
CID 4592697
(S)-2-Chloro-3-Phenylpropanoic Acid
CID 11830113
Methyl 2-oxo-3-phenylpropanoate
CID 562359
Ethyl chlorophenylacetate
CID 97752
(+-)-Methyl alpha-chlorophenylacetate
CID 139032
Benzeneacetic acid, alpha,alpha-dichloro-, ethyl ester
CID 79209
Ethyl 2-oxo-3-phenylpropanoate
CID 12292599
Methyl 2-chloro-2-methyl-3-phenylpropanoate
CID 563108
Ethyl 2-chloro-3-oxo-3-phenylpropanoate
CID 9855991
Methyl 2-Chloro-3-phenylpropionate
CID 12678200

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-oxo-3-phenylpropanoate?
The IUPAC name of methyl 3-chloro-2-oxo-3-phenylpropanoate (CID 11769817) is methyl 3-chloro-2-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 3-chloro-2-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 3-chloro-2-oxo-3-phenylpropanoate is COC(=O)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of methyl 3-chloro-2-oxo-3-phenylpropanoate?
The InChIKey is LQGLOOLNAIZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3-chloro-2-oxo-3-phenylpropanoate?
methyl 3-chloro-2-oxo-3-phenylpropanoate has a molecular weight of 212.63 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 11769817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).