5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol

C10H12N2O3S — CID 15908223

IUPAC5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol
SMILESO=S1(=O)NC2CCCN2c2c(O)cccc21
InChIInChI=1S/C10H12N2O3S/c13-7-3-1-4-8-10(7)12-6-2-5-9(12)11-16(8,14)15/h1,3-4,9,11,13H,2,5-6H2
InChIKeySAJFFQCGEWSFBO-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.61
Rot. Bonds

About 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol

5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol (PubChem CID 15908223) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol.

Molecular Properties

Compound Name5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol
PubChem CID15908223
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol
SMILESO=S1(=O)NC2CCCN2c2c(O)cccc21
InChIInChI=1S/C10H12N2O3S/c13-7-3-1-4-8-10(7)12-6-2-5-9(12)11-16(8,14)15/h1,3-4,9,11,13H,2,5-6H2
InChIKeySAJFFQCGEWSFBO-UHFFFAOYSA-N
XLogP0.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol?
The IUPAC name of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol (CID 15908223) is 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol.
What is the SMILES notation for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol?
The canonical SMILES for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol is O=S1(=O)NC2CCCN2c2c(O)cccc21.
What is the InChIKey of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol?
The InChIKey is SAJFFQCGEWSFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-7-3-1-4-8-10(7)12-6-2-5-9(12)11-16(8,14)15/h1,3-4,9,11,13H,2,5-6H2.
What are the key properties of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol?
5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol has a molecular weight of 240.28 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-9-ol is sourced from PubChem (CID 15908223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).