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

C5H6N2O4 — CID 10844655

IUPACmethyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCOC(=O)c1no[n+]([O-])c1C
InChIInChI=1S/C5H6N2O4/c1-3-4(5(8)10-2)6-11-7(3)9/h1-2H3
InChIKeyUFDAFAZTMVBDHJ-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.60
Rot. Bonds1

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

methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (PubChem CID 10844655) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
PubChem CID10844655
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Namemethyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCOC(=O)c1no[n+]([O-])c1C
InChIInChI=1S/C5H6N2O4/c1-3-4(5(8)10-2)6-11-7(3)9/h1-2H3
InChIKeyUFDAFAZTMVBDHJ-UHFFFAOYSA-N
XLogP-0.60
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.60
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 methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (CID 10844655) is methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is COC(=O)c1no[n+]([O-])c1C.
What is the InChIKey of methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The InChIKey is UFDAFAZTMVBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c1-3-4(5(8)10-2)6-11-7(3)9/h1-2H3.
What are the key properties of methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate has a molecular weight of 158.11 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is sourced from PubChem (CID 10844655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).