5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium

C5H3N5O5 — CID 11390229

IUPAC5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium
SMILESCOc1nc2c(no[n+]2[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C5H3N5O5/c1-14-5-4(9(11)12)6-2-3(7-5)10(13)15-8-2/h1H3
InChIKeyVJNOCTWVIPJIML-UHFFFAOYSA-N
MW213.11 g/mol
LogP-0.83
Rot. Bonds2

About 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium

5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium (PubChem CID 11390229) has the molecular formula C5H3N5O5 and a molecular weight of 213.11 g/mol. Its IUPAC name is 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium.

Molecular Properties

Compound Name5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium
PubChem CID11390229
Molecular FormulaC5H3N5O5
Molecular Weight213.11 g/mol
Exact Mass213.01
IUPAC Name5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium
SMILESCOc1nc2c(no[n+]2[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C5H3N5O5/c1-14-5-4(9(11)12)6-2-3(7-5)10(13)15-8-2/h1H3
InChIKeyVJNOCTWVIPJIML-UHFFFAOYSA-N
XLogP-0.83
TPSA131.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium?
The IUPAC name of 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium (CID 11390229) is 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium.
What is the SMILES notation for 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium?
The canonical SMILES for 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium is COc1nc2c(no[n+]2[O-])nc1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium?
The InChIKey is VJNOCTWVIPJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O5/c1-14-5-4(9(11)12)6-2-3(7-5)10(13)15-8-2/h1H3.
What are the key properties of 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium?
5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium has a molecular weight of 213.11 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-nitro-3-oxido-[1,2,5]oxadiazolo[3,4-b]pyrazin-3-ium is sourced from PubChem (CID 11390229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).