2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one

C7H4HgO3 — CID 16682982

IUPAC2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one
SMILESO=C1O[Hg]Oc2ccccc21
InChIInChI=1S/C7H6O3.Hg/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+2/p-2
InChIKeyIOQKJDCMPKUNQN-UHFFFAOYSA-L
MW336.70 g/mol
LogP1.15
Rot. Bonds

About 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one

2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one (PubChem CID 16682982) has the molecular formula C7H4HgO3 and a molecular weight of 336.70 g/mol. Its IUPAC name is 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one.

Molecular Properties

Compound Name2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one
PubChem CID16682982
Molecular FormulaC7H4HgO3
Molecular Weight336.70 g/mol
Exact Mass337.99
IUPAC Name2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one
SMILESO=C1O[Hg]Oc2ccccc21
InChIInChI=1S/C7H6O3.Hg/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+2/p-2
InChIKeyIOQKJDCMPKUNQN-UHFFFAOYSA-L
XLogP1.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one?
The IUPAC name of 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one (CID 16682982) is 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one.
What is the SMILES notation for 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one?
The canonical SMILES for 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one is O=C1O[Hg]Oc2ccccc21.
What is the InChIKey of 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one?
The InChIKey is IOQKJDCMPKUNQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O3.Hg/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+2/p-2.
What are the key properties of 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one?
2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one has a molecular weight of 336.70 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxa-3-mercurabicyclo[4.4.0]deca-1(10),6,8-trien-5-one is sourced from PubChem (CID 16682982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).