3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide

C12H13ClN3O3S+ — CID 145055481

IUPAC3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(Cl)cc1C
InChIInChI=1S/C12H13ClN3O3S/c1-3-20(18,19)9-5-4-6-14-12(9)11-8(2)7-10(13)16(17)15-11/h4-7H,3H2,1-2H3,(H,15,17)/q+1
InChIKeyNXFPYOZJWWIDHS-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.75
Rot. Bonds3

About 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide

3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide (PubChem CID 145055481) has the molecular formula C12H13ClN3O3S+ and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
PubChem CID145055481
Molecular FormulaC12H13ClN3O3S+
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC Name3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(Cl)cc1C
InChIInChI=1S/C12H13ClN3O3S/c1-3-20(18,19)9-5-4-6-14-12(9)11-8(2)7-10(13)16(17)15-11/h4-7H,3H2,1-2H3,(H,15,17)/q+1
InChIKeyNXFPYOZJWWIDHS-UHFFFAOYSA-N
XLogP1.75
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide (CID 145055481) is 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1cccnc1-c1[nH][n+](=O)c(Cl)cc1C.
What is the InChIKey of 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
The InChIKey is NXFPYOZJWWIDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN3O3S/c1-3-20(18,19)9-5-4-6-14-12(9)11-8(2)7-10(13)16(17)15-11/h4-7H,3H2,1-2H3,(H,15,17)/q+1.
What are the key properties of 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide?
3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide has a molecular weight of 314.77 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 145055481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).