6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

C6H6N4O4 — CID 135795659

IUPAC6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCn1c(=O)[nH]c2no[n+]([O-])c2c1=O
InChIInChI=1S/C6H6N4O4/c1-2-9-5(11)3-4(7-6(9)12)8-14-10(3)13/h2H2,1H3,(H,7,8,12)
InChIKeyMFQORHTXFBDRRN-UHFFFAOYSA-N
MW198.14 g/mol
LogP-1.67
Rot. Bonds1

About 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (PubChem CID 135795659) has the molecular formula C6H6N4O4 and a molecular weight of 198.14 g/mol. Its IUPAC name is 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.

Molecular Properties

Compound Name6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
PubChem CID135795659
Molecular FormulaC6H6N4O4
Molecular Weight198.14 g/mol
Exact Mass198.04
IUPAC Name6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCn1c(=O)[nH]c2no[n+]([O-])c2c1=O
InChIInChI=1S/C6H6N4O4/c1-2-9-5(11)3-4(7-6(9)12)8-14-10(3)13/h2H2,1H3,(H,7,8,12)
InChIKeyMFQORHTXFBDRRN-UHFFFAOYSA-N
XLogP-1.67
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The IUPAC name of 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (CID 135795659) is 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.
What is the SMILES notation for 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The canonical SMILES for 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is CCn1c(=O)[nH]c2no[n+]([O-])c2c1=O.
What is the InChIKey of 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The InChIKey is MFQORHTXFBDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O4/c1-2-9-5(11)3-4(7-6(9)12)8-14-10(3)13/h2H2,1H3,(H,7,8,12).
What are the key properties of 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione has a molecular weight of 198.14 g/mol, XLogP of -1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is sourced from PubChem (CID 135795659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).