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

C10H13N3O4S — CID 146616525

IUPAC2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
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)
InChIKeySSJQEMUFBSTIPP-UHFFFAOYSA-N
MW271.30 g/mol
LogP-1.17
Rot. Bonds6

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

2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 146616525) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID146616525
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
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)
InChIKeySSJQEMUFBSTIPP-UHFFFAOYSA-N
XLogP-1.17
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146615990
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
CID 146615841
2-N,5-N-bis(prop-2-enyl)pyridine-2,5-dicarboxamide
CID 4069560
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
4-(125I)iodo-N-prop-2-enyl(125I)benzamide
CID 118652264
N-prop-2-enyl-4-(sulfamoylamino)benzamide
CID 112573721
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
6-phenyl-N-prop-2-enylpyridine-3-carboxamide
CID 110683620
N-prop-2-enyl-4-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109058441

Frequently Asked Questions

What is the IUPAC name of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 146616525) is 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate 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]ethanesulfonate?
The InChIKey is SSJQEMUFBSTIPP-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 271.30 g/mol, XLogP of -1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 146616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).