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

C5H6N2O5 — CID 15225512

IUPACmethyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCOC(=O)c1no[n+]([O-])c1CO
InChIInChI=1S/C5H6N2O5/c1-11-5(9)4-3(2-8)7(10)12-6-4/h8H,2H2,1H3
InChIKeyZTOBXRIQIFNQQZ-UHFFFAOYSA-N
MW174.11 g/mol
LogP-1.41
Rot. Bonds2

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

methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (PubChem CID 15225512) has the molecular formula C5H6N2O5 and a molecular weight of 174.11 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
PubChem CID15225512
Molecular FormulaC5H6N2O5
Molecular Weight174.11 g/mol
Exact Mass174.03
IUPAC Namemethyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCOC(=O)c1no[n+]([O-])c1CO
InChIInChI=1S/C5H6N2O5/c1-11-5(9)4-3(2-8)7(10)12-6-4/h8H,2H2,1H3
InChIKeyZTOBXRIQIFNQQZ-UHFFFAOYSA-N
XLogP-1.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-1.41
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 methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The IUPAC name of methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (CID 15225512) is methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The canonical SMILES for methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is COC(=O)c1no[n+]([O-])c1CO.
What is the InChIKey of methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The InChIKey is ZTOBXRIQIFNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O5/c1-11-5(9)4-3(2-8)7(10)12-6-4/h8H,2H2,1H3.
What are the key properties of methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate has a molecular weight of 174.11 g/mol, XLogP of -1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is sourced from PubChem (CID 15225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).