bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury

C10H10BrClHgO2 — CID 71355765

IUPACbromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury
SMILESCCOC(=O)C([Hg]Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClO2.BrH.Hg/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;;/h3-7H,2H2,1H3;1H;/q;;+1/p-1
InChIKeyXQCNXQFRXOPBOB-UHFFFAOYSA-M
MW478.14 g/mol
LogP3.34
Rot. Bonds4

About bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury

bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury (PubChem CID 71355765) has the molecular formula C10H10BrClHgO2 and a molecular weight of 478.14 g/mol. Its IUPAC name is bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury.

Molecular Properties

Compound Namebromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury
PubChem CID71355765
Molecular FormulaC10H10BrClHgO2
Molecular Weight478.14 g/mol
Exact Mass477.93
IUPAC Namebromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury
SMILESCCOC(=O)C([Hg]Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClO2.BrH.Hg/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;;/h3-7H,2H2,1H3;1H;/q;;+1/p-1
InChIKeyXQCNXQFRXOPBOB-UHFFFAOYSA-M
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bromo-[2-ethoxy-1-(4-iodophenyl)-2-oxoethyl]mercury
CID 71355763
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746

Frequently Asked Questions

What is the IUPAC name of bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury?
The IUPAC name of bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury (CID 71355765) is bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury.
What is the SMILES notation for bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury?
The canonical SMILES for bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury is CCOC(=O)C([Hg]Br)c1ccc(Cl)cc1.
What is the InChIKey of bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury?
The InChIKey is XQCNXQFRXOPBOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClO2.BrH.Hg/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;;/h3-7H,2H2,1H3;1H;/q;;+1/p-1.
What are the key properties of bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury?
bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury has a molecular weight of 478.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury is sourced from PubChem (CID 71355765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).