4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one

C9H12N2O2 — CID 118938019

IUPAC4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one
SMILES[2H]C([2H])=C(OCC)c1c([2H])nn(C([2H])([2H])[2H])c(=O)c1[2H]
InChIInChI=1S/C9H12N2O2/c1-4-13-7(2)8-5-9(12)11(3)10-6-8/h5-6H,2,4H2,1,3H3/i2D2,3D3,5D,6D
InChIKeyHLLLRQHVIBBQDE-AVHTYZAESA-N
MW187.25 g/mol
LogP0.79
Rot. Bonds4

About 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one

4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one (PubChem CID 118938019) has the molecular formula C9H12N2O2 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one.

Molecular Properties

Compound Name4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one
PubChem CID118938019
Molecular FormulaC9H12N2O2
Molecular Weight187.25 g/mol
Exact Mass187.13
IUPAC Name4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one
SMILES[2H]C([2H])=C(OCC)c1c([2H])nn(C([2H])([2H])[2H])c(=O)c1[2H]
InChIInChI=1S/C9H12N2O2/c1-4-13-7(2)8-5-9(12)11(3)10-6-8/h5-6H,2,4H2,1,3H3/i2D2,3D3,5D,6D
InChIKeyHLLLRQHVIBBQDE-AVHTYZAESA-N
XLogP0.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one?
The IUPAC name of 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one (CID 118938019) is 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one.
What is the SMILES notation for 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one?
The canonical SMILES for 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one is [2H]C([2H])=C(OCC)c1c([2H])nn(C([2H])([2H])[2H])c(=O)c1[2H].
What is the InChIKey of 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one?
The InChIKey is HLLLRQHVIBBQDE-AVHTYZAESA-N. The full InChI is InChI=1S/C9H12N2O2/c1-4-13-7(2)8-5-9(12)11(3)10-6-8/h5-6H,2,4H2,1,3H3/i2D2,3D3,5D,6D.
What are the key properties of 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one?
4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one has a molecular weight of 187.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dideuterio-5-(2,2-dideuterio-1-ethoxyethenyl)-2-(trideuteriomethyl)pyridazin-3-one is sourced from PubChem (CID 118938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).