4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

C5H4N4O3Se — CID 619095

IUPAC4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1n[se][n+]2[O-]
InChIInChI=1S/C5H4N4O3Se/c1-8-3-2(9(12)13-7-3)4(10)6-5(8)11/h1H3,(H,6,10,11)
InChIKeySCEJTOQPYFSRLU-UHFFFAOYSA-N
MW247.07 g/mol
LogP-2.69
Rot. Bonds

About 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (PubChem CID 619095) has the molecular formula C5H4N4O3Se and a molecular weight of 247.07 g/mol. Its IUPAC name is 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.

Molecular Properties

Compound Name4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
PubChem CID619095
Molecular FormulaC5H4N4O3Se
Molecular Weight247.07 g/mol
Exact Mass247.94
IUPAC Name4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1n[se][n+]2[O-]
InChIInChI=1S/C5H4N4O3Se/c1-8-3-2(9(12)13-7-3)4(10)6-5(8)11/h1H3,(H,6,10,11)
InChIKeySCEJTOQPYFSRLU-UHFFFAOYSA-N
XLogP-2.69
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The IUPAC name of 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (CID 619095) is 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.
What is the SMILES notation for 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The canonical SMILES for 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is Cn1c(=O)[nH]c(=O)c2c1n[se][n+]2[O-].
What is the InChIKey of 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The InChIKey is SCEJTOQPYFSRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O3Se/c1-8-3-2(9(12)13-7-3)4(10)6-5(8)11/h1H3,(H,6,10,11).
What are the key properties of 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione has a molecular weight of 247.07 g/mol, XLogP of -2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxido-[1,2,5]selenadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is sourced from PubChem (CID 619095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).