ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate

C11H10BrClO3 — CID 22437394

IUPACethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(Br)c1ccccc1Cl
InChIInChI=1S/C11H10BrClO3/c1-2-16-11(15)10(14)9(12)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3
InChIKeyZARHGGXSNGLQCQ-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.91
Rot. Bonds4

About ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate

ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate (PubChem CID 22437394) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
PubChem CID22437394
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Nameethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(Br)c1ccccc1Cl
InChIInChI=1S/C11H10BrClO3/c1-2-16-11(15)10(14)9(12)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3
InChIKeyZARHGGXSNGLQCQ-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.91
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'}

Analyze ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643
ethyl [2,2,2-trichloro-1-(2-chlorophenyl)ethyl] carbonate
CID 121224519
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11658765
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate (CID 22437394) is ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate is CCOC(=O)C(=O)C(Br)c1ccccc1Cl.
What is the InChIKey of ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate?
The InChIKey is ZARHGGXSNGLQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-2-16-11(15)10(14)9(12)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate?
ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate has a molecular weight of 305.56 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate is sourced from PubChem (CID 22437394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).