4-(chloromethyl)-2,6-dimethylpyridazin-3-one

C7H9ClN2O — CID 82442631

IUPAC4-(chloromethyl)-2,6-dimethylpyridazin-3-one
SMILESCc1cc(CCl)c(=O)n(C)n1
InChIInChI=1S/C7H9ClN2O/c1-5-3-6(4-8)7(11)10(2)9-5/h3H,4H2,1-2H3
InChIKeyVAEDQBHMMJEJSJ-UHFFFAOYSA-N
MW172.61 g/mol
LogP0.83
Rot. Bonds1

About 4-(chloromethyl)-2,6-dimethylpyridazin-3-one

4-(chloromethyl)-2,6-dimethylpyridazin-3-one (PubChem CID 82442631) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 4-(chloromethyl)-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name4-(chloromethyl)-2,6-dimethylpyridazin-3-one
PubChem CID82442631
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name4-(chloromethyl)-2,6-dimethylpyridazin-3-one
SMILESCc1cc(CCl)c(=O)n(C)n1
InChIInChI=1S/C7H9ClN2O/c1-5-3-6(4-8)7(11)10(2)9-5/h3H,4H2,1-2H3
InChIKeyVAEDQBHMMJEJSJ-UHFFFAOYSA-N
XLogP0.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2,6-dimethylpyridazin-3-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 4-(chloromethyl)-2,6-dimethylpyridazin-3-one?
The IUPAC name of 4-(chloromethyl)-2,6-dimethylpyridazin-3-one (CID 82442631) is 4-(chloromethyl)-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 4-(chloromethyl)-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 4-(chloromethyl)-2,6-dimethylpyridazin-3-one is Cc1cc(CCl)c(=O)n(C)n1.
What is the InChIKey of 4-(chloromethyl)-2,6-dimethylpyridazin-3-one?
The InChIKey is VAEDQBHMMJEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5-3-6(4-8)7(11)10(2)9-5/h3H,4H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2,6-dimethylpyridazin-3-one?
4-(chloromethyl)-2,6-dimethylpyridazin-3-one has a molecular weight of 172.61 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 82442631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).