2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid

C8H12N3O4S+ — CID 150823016

IUPAC2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1
InChIInChI=1S/C8H11N3O4S/c1-9-8(12)7-2-3-11(10-6-7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,9,12,13,14,15)/p+1
InChIKeyKKIKBMZTACZXGC-UHFFFAOYSA-O
MW246.27 g/mol
LogP-1.38
Rot. Bonds4

About 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid

2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 150823016) has the molecular formula C8H12N3O4S+ and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID150823016
Molecular FormulaC8H12N3O4S+
Molecular Weight246.27 g/mol
Exact Mass246.05
IUPAC Name2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1
InChIInChI=1S/C8H11N3O4S/c1-9-8(12)7-2-3-11(10-6-7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,9,12,13,14,15)/p+1
InChIKeyKKIKBMZTACZXGC-UHFFFAOYSA-O
XLogP-1.38
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 150823016) is 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid is CNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1.
What is the InChIKey of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is KKIKBMZTACZXGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O4S/c1-9-8(12)7-2-3-11(10-6-7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,9,12,13,14,15)/p+1.
What are the key properties of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 246.27 g/mol, XLogP of -1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 150823016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).