3-cyano-1,2-dihydropyridine-2-sulfonic acid

C6H6N2O3S — CID 151158050

IUPAC3-cyano-1,2-dihydropyridine-2-sulfonic acid
SMILESN#CC1=CC=CNC1S(=O)(=O)O
InChIInChI=1S/C6H6N2O3S/c7-4-5-2-1-3-8-6(5)12(9,10)11/h1-3,6,8H,(H,9,10,11)
InChIKeyMZQZCPFCBWLHCE-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.23
Rot. Bonds1

About 3-cyano-1,2-dihydropyridine-2-sulfonic acid

3-cyano-1,2-dihydropyridine-2-sulfonic acid (PubChem CID 151158050) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-cyano-1,2-dihydropyridine-2-sulfonic acid.

Molecular Properties

Compound Name3-cyano-1,2-dihydropyridine-2-sulfonic acid
PubChem CID151158050
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name3-cyano-1,2-dihydropyridine-2-sulfonic acid
SMILESN#CC1=CC=CNC1S(=O)(=O)O
InChIInChI=1S/C6H6N2O3S/c7-4-5-2-1-3-8-6(5)12(9,10)11/h1-3,6,8H,(H,9,10,11)
InChIKeyMZQZCPFCBWLHCE-UHFFFAOYSA-N
XLogP-0.23
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1,2-dihydropyridine-2-sulfonic acid?
The IUPAC name of 3-cyano-1,2-dihydropyridine-2-sulfonic acid (CID 151158050) is 3-cyano-1,2-dihydropyridine-2-sulfonic acid.
What is the SMILES notation for 3-cyano-1,2-dihydropyridine-2-sulfonic acid?
The canonical SMILES for 3-cyano-1,2-dihydropyridine-2-sulfonic acid is N#CC1=CC=CNC1S(=O)(=O)O.
What is the InChIKey of 3-cyano-1,2-dihydropyridine-2-sulfonic acid?
The InChIKey is MZQZCPFCBWLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c7-4-5-2-1-3-8-6(5)12(9,10)11/h1-3,6,8H,(H,9,10,11).
What are the key properties of 3-cyano-1,2-dihydropyridine-2-sulfonic acid?
3-cyano-1,2-dihydropyridine-2-sulfonic acid has a molecular weight of 186.19 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,2-dihydropyridine-2-sulfonic acid is sourced from PubChem (CID 151158050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).