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

C4H5N3O4 — CID 1252198

IUPACmethyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
SMILESCOC(=O)c1c(N)no[n+]1[O-]
InChIInChI=1S/C4H5N3O4/c1-10-4(8)2-3(5)6-11-7(2)9/h1H3,(H2,5,6)
InChIKeySKLBBAUSMSSXRY-UHFFFAOYSA-N
MW159.10 g/mol
LogP-1.32
Rot. Bonds1

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

methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate (PubChem CID 1252198) has the molecular formula C4H5N3O4 and a molecular weight of 159.10 g/mol. Its IUPAC name is methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
PubChem CID1252198
Molecular FormulaC4H5N3O4
Molecular Weight159.10 g/mol
Exact Mass159.03
IUPAC Namemethyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
SMILESCOC(=O)c1c(N)no[n+]1[O-]
InChIInChI=1S/C4H5N3O4/c1-10-4(8)2-3(5)6-11-7(2)9/h1H3,(H2,5,6)
InChIKeySKLBBAUSMSSXRY-UHFFFAOYSA-N
XLogP-1.32
TPSA105.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-1.32
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-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The IUPAC name of methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate (CID 1252198) is methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate is COC(=O)c1c(N)no[n+]1[O-].
What is the InChIKey of methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
The InChIKey is SKLBBAUSMSSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4/c1-10-4(8)2-3(5)6-11-7(2)9/h1H3,(H2,5,6).
What are the key properties of methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate?
methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate has a molecular weight of 159.10 g/mol, XLogP of -1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate is sourced from PubChem (CID 1252198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).