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

C8H11N3O4S — CID 150823015

IUPAC2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
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)
InChIKeyKKIKBMZTACZXGC-UHFFFAOYSA-N
MW245.26 g/mol
LogP-1.73
Rot. Bonds4

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

2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 150823015) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID150823015
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
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)
InChIKeyKKIKBMZTACZXGC-UHFFFAOYSA-N
XLogP-1.73
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.73
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_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]ethanesulfonate?
The IUPAC name of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 150823015) is 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is CNC(=O)c1cc[n+](CCS(=O)(=O)[O-])nc1.
What is the InChIKey of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is KKIKBMZTACZXGC-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 245.26 g/mol, XLogP of -1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 150823015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).