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

C10H14N3O4S+ — CID 146616526

IUPAC2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESC=CCNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1
InChIInChI=1S/C10H13N3O4S/c1-2-4-11-10(14)9-3-5-13(12-8-9)6-7-18(15,16)17/h2-3,5,8H,1,4,6-7H2,(H-,11,14,15,16,17)/p+1
InChIKeySSJQEMUFBSTIPP-UHFFFAOYSA-O
MW272.31 g/mol
LogP-0.83
Rot. Bonds6

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

2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 146616526) has the molecular formula C10H14N3O4S+ and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID146616526
Molecular FormulaC10H14N3O4S+
Molecular Weight272.31 g/mol
Exact Mass272.07
IUPAC Name2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESC=CCNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1
InChIInChI=1S/C10H13N3O4S/c1-2-4-11-10(14)9-3-5-13(12-8-9)6-7-18(15,16)17/h2-3,5,8H,1,4,6-7H2,(H-,11,14,15,16,17)/p+1
InChIKeySSJQEMUFBSTIPP-UHFFFAOYSA-O
XLogP-0.83
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 146616526) is 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid is C=CCNC(=O)c1cc[n+](CCS(=O)(=O)O)nc1.
What is the InChIKey of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is SSJQEMUFBSTIPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O4S/c1-2-4-11-10(14)9-3-5-13(12-8-9)6-7-18(15,16)17/h2-3,5,8H,1,4,6-7H2,(H-,11,14,15,16,17)/p+1.
What are the key properties of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 272.31 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 146616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).