ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate

C6H8N2O4 — CID 11298219

IUPACethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
SMILESCCOC(=O)c1c(C)no[n+]1[O-]
InChIInChI=1S/C6H8N2O4/c1-3-11-6(9)5-4(2)7-12-8(5)10/h3H2,1-2H3
InChIKeyKAGPWEMEWMOQBA-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.21
Rot. Bonds2

About ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate

ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate (PubChem CID 11298219) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
PubChem CID11298219
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Nameethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
SMILESCCOC(=O)c1c(C)no[n+]1[O-]
InChIInChI=1S/C6H8N2O4/c1-3-11-6(9)5-4(2)7-12-8(5)10/h3H2,1-2H3
InChIKeyKAGPWEMEWMOQBA-UHFFFAOYSA-N
XLogP-0.21
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate (CID 11298219) is ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate is CCOC(=O)c1c(C)no[n+]1[O-].
What is the InChIKey of ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The InChIKey is KAGPWEMEWMOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-3-11-6(9)5-4(2)7-12-8(5)10/h3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate has a molecular weight of 172.14 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate is sourced from PubChem (CID 11298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).