2-carbamoylpyridin-1-ium-1-sulfonate

C6H6N2O4S — CID 172727911

IUPAC2-carbamoylpyridin-1-ium-1-sulfonate
SMILESNC(=O)c1cccc[n+]1S(=O)(=O)[O-]
InChIInChI=1S/C6H6N2O4S/c7-6(9)5-3-1-2-4-8(5)13(10,11)12/h1-4H,(H2-,7,9,10,11,12)
InChIKeyHJXWXFVHNLLSMO-UHFFFAOYSA-N
MW202.19 g/mol
LogP-1.62
Rot. Bonds2

About 2-carbamoylpyridin-1-ium-1-sulfonate

2-carbamoylpyridin-1-ium-1-sulfonate (PubChem CID 172727911) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 2-carbamoylpyridin-1-ium-1-sulfonate.

Molecular Properties

Compound Name2-carbamoylpyridin-1-ium-1-sulfonate
PubChem CID172727911
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name2-carbamoylpyridin-1-ium-1-sulfonate
SMILESNC(=O)c1cccc[n+]1S(=O)(=O)[O-]
InChIInChI=1S/C6H6N2O4S/c7-6(9)5-3-1-2-4-8(5)13(10,11)12/h1-4H,(H2-,7,9,10,11,12)
InChIKeyHJXWXFVHNLLSMO-UHFFFAOYSA-N
XLogP-1.62
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', '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-carbamoylpyridin-1-ium-1-sulfonate?
The IUPAC name of 2-carbamoylpyridin-1-ium-1-sulfonate (CID 172727911) is 2-carbamoylpyridin-1-ium-1-sulfonate.
What is the SMILES notation for 2-carbamoylpyridin-1-ium-1-sulfonate?
The canonical SMILES for 2-carbamoylpyridin-1-ium-1-sulfonate is NC(=O)c1cccc[n+]1S(=O)(=O)[O-].
What is the InChIKey of 2-carbamoylpyridin-1-ium-1-sulfonate?
The InChIKey is HJXWXFVHNLLSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c7-6(9)5-3-1-2-4-8(5)13(10,11)12/h1-4H,(H2-,7,9,10,11,12).
What are the key properties of 2-carbamoylpyridin-1-ium-1-sulfonate?
2-carbamoylpyridin-1-ium-1-sulfonate has a molecular weight of 202.19 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylpyridin-1-ium-1-sulfonate is sourced from PubChem (CID 172727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).