1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium

C8H5N2O4SY- — CID 162491161

IUPAC1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium
SMILESO=C(O)C1=NS(=O)(=O)c2c[c-]ccc2N1.[Y]
InChIInChI=1S/C8H5N2O4S.Y/c11-8(12)7-9-5-3-1-2-4-6(5)15(13,14)10-7;/h1,3-4H,(H,9,10)(H,11,12);/q-1;
InChIKeyURGCWMCOFZSSMU-UHFFFAOYSA-N
MW314.11 g/mol
LogP0.08
Rot. Bonds1

About 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium

1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium (PubChem CID 162491161) has the molecular formula C8H5N2O4SY- and a molecular weight of 314.11 g/mol. Its IUPAC name is 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium.

Molecular Properties

Compound Name1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium
PubChem CID162491161
Molecular FormulaC8H5N2O4SY-
Molecular Weight314.11 g/mol
Exact Mass313.90
IUPAC Name1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium
SMILESO=C(O)C1=NS(=O)(=O)c2c[c-]ccc2N1.[Y]
InChIInChI=1S/C8H5N2O4S.Y/c11-8(12)7-9-5-3-1-2-4-6(5)15(13,14)10-7;/h1,3-4H,(H,9,10)(H,11,12);/q-1;
InChIKeyURGCWMCOFZSSMU-UHFFFAOYSA-N
XLogP0.08
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium?
The IUPAC name of 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium (CID 162491161) is 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium.
What is the SMILES notation for 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium?
The canonical SMILES for 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium is O=C(O)C1=NS(=O)(=O)c2c[c-]ccc2N1.[Y].
What is the InChIKey of 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium?
The InChIKey is URGCWMCOFZSSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N2O4S.Y/c11-8(12)7-9-5-3-1-2-4-6(5)15(13,14)10-7;/h1,3-4H,(H,9,10)(H,11,12);/q-1;.
What are the key properties of 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium?
1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium has a molecular weight of 314.11 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium is sourced from PubChem (CID 162491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).