[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate

C8H13HgN2O5 — CID 24840018

IUPAC[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate
SMILESCOC(C[Hg])CN1C(=O)CC(=O)NC1=O.O
InChIInChI=1S/C8H11N2O4.Hg.H2O/c1-5(14-2)4-10-7(12)3-6(11)9-8(10)13;;/h5H,1,3-4H2,2H3,(H,9,11,13);;1H2
InChIKeyIMUNNVWOSQFSPP-UHFFFAOYSA-N
MW417.79 g/mol
LogP-1.39
Rot. Bonds4

About [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate

[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate (PubChem CID 24840018) has the molecular formula C8H13HgN2O5 and a molecular weight of 417.79 g/mol. Its IUPAC name is [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate.

Molecular Properties

Compound Name[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate
PubChem CID24840018
Molecular FormulaC8H13HgN2O5
Molecular Weight417.79 g/mol
Exact Mass419.05
IUPAC Name[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate
SMILESCOC(C[Hg])CN1C(=O)CC(=O)NC1=O.O
InChIInChI=1S/C8H11N2O4.Hg.H2O/c1-5(14-2)4-10-7(12)3-6(11)9-8(10)13;;/h5H,1,3-4H2,2H3,(H,9,11,13);;1H2
InChIKeyIMUNNVWOSQFSPP-UHFFFAOYSA-N
XLogP-1.39
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate?
The IUPAC name of [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate (CID 24840018) is [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate.
What is the SMILES notation for [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate?
The canonical SMILES for [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate is COC(C[Hg])CN1C(=O)CC(=O)NC1=O.O.
What is the InChIKey of [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate?
The InChIKey is IMUNNVWOSQFSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O4.Hg.H2O/c1-5(14-2)4-10-7(12)3-6(11)9-8(10)13;;/h5H,1,3-4H2,2H3,(H,9,11,13);;1H2.
What are the key properties of [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate?
[2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate has a molecular weight of 417.79 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(2,4,6-trioxo-1,3-diazinan-1-yl)propyl]mercury;hydrate is sourced from PubChem (CID 24840018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).