methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate

C9H14N3O4S+ — CID 146615813

IUPACmethyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCNC(=O)c1cc[n+](CCS(=O)(=O)OC)nc1
InChIInChI=1S/C9H13N3O4S/c1-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16-2/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyJMFWPEYRXWQFSL-UHFFFAOYSA-O
MW260.30 g/mol
LogP-1.30
Rot. Bonds5

About methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 146615813) has the molecular formula C9H14N3O4S+ and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID146615813
Molecular FormulaC9H14N3O4S+
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Namemethyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCNC(=O)c1cc[n+](CCS(=O)(=O)OC)nc1
InChIInChI=1S/C9H13N3O4S/c1-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16-2/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyJMFWPEYRXWQFSL-UHFFFAOYSA-O
XLogP-1.30
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 146615813) is methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is CNC(=O)c1cc[n+](CCS(=O)(=O)OC)nc1.
What is the InChIKey of methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is JMFWPEYRXWQFSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O4S/c1-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16-2/h3-4,7H,5-6H2,1-2H3/p+1.
What are the key properties of methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 260.30 g/mol, XLogP of -1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 146615813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).