6-chloro-1,3-dimethylpyridazin-1-ium chloride

C6H8Cl2N2 — CID 12638403

IUPAC6-chloro-1,3-dimethylpyridazin-1-ium chloride
SMILESCc1ccc(Cl)[n+](C)n1.[Cl-]
InChIInChI=1S/C6H8ClN2.ClH/c1-5-3-4-6(7)9(2)8-5;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyQEWLGXINXZRNKB-UHFFFAOYSA-M
MW179.05 g/mol
LogP-2.13
Rot. Bonds

About 6-chloro-1,3-dimethylpyridazin-1-ium chloride

6-chloro-1,3-dimethylpyridazin-1-ium chloride (PubChem CID 12638403) has the molecular formula C6H8Cl2N2 and a molecular weight of 179.05 g/mol. Its IUPAC name is 6-chloro-1,3-dimethylpyridazin-1-ium chloride.

Molecular Properties

Compound Name6-chloro-1,3-dimethylpyridazin-1-ium chloride
PubChem CID12638403
Molecular FormulaC6H8Cl2N2
Molecular Weight179.05 g/mol
Exact Mass178.01
IUPAC Name6-chloro-1,3-dimethylpyridazin-1-ium chloride
SMILESCc1ccc(Cl)[n+](C)n1.[Cl-]
InChIInChI=1S/C6H8ClN2.ClH/c1-5-3-4-6(7)9(2)8-5;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyQEWLGXINXZRNKB-UHFFFAOYSA-M
XLogP-2.13
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-dimethylpyridazin-1-ium chloride?
The IUPAC name of 6-chloro-1,3-dimethylpyridazin-1-ium chloride (CID 12638403) is 6-chloro-1,3-dimethylpyridazin-1-ium chloride.
What is the SMILES notation for 6-chloro-1,3-dimethylpyridazin-1-ium chloride?
The canonical SMILES for 6-chloro-1,3-dimethylpyridazin-1-ium chloride is Cc1ccc(Cl)[n+](C)n1.[Cl-].
What is the InChIKey of 6-chloro-1,3-dimethylpyridazin-1-ium chloride?
The InChIKey is QEWLGXINXZRNKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8ClN2.ClH/c1-5-3-4-6(7)9(2)8-5;/h3-4H,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-chloro-1,3-dimethylpyridazin-1-ium chloride?
6-chloro-1,3-dimethylpyridazin-1-ium chloride has a molecular weight of 179.05 g/mol, XLogP of -2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-dimethylpyridazin-1-ium chloride is sourced from PubChem (CID 12638403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).