4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid

C13H19NO5S — CID 175177023

IUPAC4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid
SMILESCCCCS(=O)(=O)O.O=C1NC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H9NO2.C4H10O3S/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8;1-2-3-4-8(5,6)7/h1-2,4-7H,3H2,(H,10,11,12);2-4H2,1H3,(H,5,6,7)
InChIKeyLOIYRKIPGMYZBW-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.76
Rot. Bonds3

About 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid

4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid (PubChem CID 175177023) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid.

Molecular Properties

Compound Name4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid
PubChem CID175177023
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid
SMILESCCCCS(=O)(=O)O.O=C1NC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H9NO2.C4H10O3S/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8;1-2-3-4-8(5,6)7/h1-2,4-7H,3H2,(H,10,11,12);2-4H2,1H3,(H,5,6,7)
InChIKeyLOIYRKIPGMYZBW-UHFFFAOYSA-N
XLogP0.76
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid?
The IUPAC name of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid (CID 175177023) is 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid.
What is the SMILES notation for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid?
The canonical SMILES for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid is CCCCS(=O)(=O)O.O=C1NC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid?
The InChIKey is LOIYRKIPGMYZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C4H10O3S/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8;1-2-3-4-8(5,6)7/h1-2,4-7H,3H2,(H,10,11,12);2-4H2,1H3,(H,5,6,7).
What are the key properties of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid?
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid has a molecular weight of 301.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid is sourced from PubChem (CID 175177023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).