chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury

C5H6Cl2HgO3 — CID 13032260

IUPACchloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury
SMILESCOC(=O)/C([Hg]Cl)=C(\Cl)CO
InChIInChI=1S/C5H6ClO3.ClH.Hg/c1-9-5(8)2-4(6)3-7;;/h7H,3H2,1H3;1H;/q;;+1/p-1
InChIKeyIQRNVSVWOBMRRX-UHFFFAOYSA-M
MW385.60 g/mol
LogP0.84
Rot. Bonds3

About chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury

chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury (PubChem CID 13032260) has the molecular formula C5H6Cl2HgO3 and a molecular weight of 385.60 g/mol. Its IUPAC name is chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury.

Molecular Properties

Compound Namechloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury
PubChem CID13032260
Molecular FormulaC5H6Cl2HgO3
Molecular Weight385.60 g/mol
Exact Mass385.94
IUPAC Namechloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury
SMILESCOC(=O)/C([Hg]Cl)=C(\Cl)CO
InChIInChI=1S/C5H6ClO3.ClH.Hg/c1-9-5(8)2-4(6)3-7;;/h7H,3H2,1H3;1H;/q;;+1/p-1
InChIKeyIQRNVSVWOBMRRX-UHFFFAOYSA-M
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury?
The IUPAC name of chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury (CID 13032260) is chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury.
What is the SMILES notation for chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury?
The canonical SMILES for chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury is COC(=O)/C([Hg]Cl)=C(\Cl)CO.
What is the InChIKey of chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury?
The InChIKey is IQRNVSVWOBMRRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6ClO3.ClH.Hg/c1-9-5(8)2-4(6)3-7;;/h7H,3H2,1H3;1H;/q;;+1/p-1.
What are the key properties of chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury?
chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury has a molecular weight of 385.60 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury is sourced from PubChem (CID 13032260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).