3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one

C7H6Cl2N2O — CID 171456653

IUPAC3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1nnc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-2-5(12)7-4(8)3-6(9)10-11-7/h3H,2H2,1H3/i1D3
InChIKeyATNPXVUAGPMYLX-FIBGUPNXSA-N
MW208.06 g/mol
LogP2.38
Rot. Bonds3

About 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one

3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one (PubChem CID 171456653) has the molecular formula C7H6Cl2N2O and a molecular weight of 208.06 g/mol. Its IUPAC name is 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one
PubChem CID171456653
Molecular FormulaC7H6Cl2N2O
Molecular Weight208.06 g/mol
Exact Mass207.00
IUPAC Name3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1nnc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-2-5(12)7-4(8)3-6(9)10-11-7/h3H,2H2,1H3/i1D3
InChIKeyATNPXVUAGPMYLX-FIBGUPNXSA-N
XLogP2.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one?
The IUPAC name of 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one (CID 171456653) is 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one?
The canonical SMILES for 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one is [2H]C([2H])([2H])CC(=O)c1nnc(Cl)cc1Cl.
What is the InChIKey of 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one?
The InChIKey is ATNPXVUAGPMYLX-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H6Cl2N2O/c1-2-5(12)7-4(8)3-6(9)10-11-7/h3H,2H2,1H3/i1D3.
What are the key properties of 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one?
3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one has a molecular weight of 208.06 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-1-(4,6-dichloropyridazin-3-yl)propan-1-one is sourced from PubChem (CID 171456653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).