4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium

C8H12N2O4 — CID 177431416

IUPAC4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium
SMILESCCOc1cc(OC)[n+]([O-])nc1OC
InChIInChI=1S/C8H12N2O4/c1-4-14-6-5-7(12-2)10(11)9-8(6)13-3/h5H,4H2,1-3H3
InChIKeyYDGOYUJZOHBDEJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.13
Rot. Bonds4

About 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium

4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium (PubChem CID 177431416) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium
PubChem CID177431416
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium
SMILESCCOc1cc(OC)[n+]([O-])nc1OC
InChIInChI=1S/C8H12N2O4/c1-4-14-6-5-7(12-2)10(11)9-8(6)13-3/h5H,4H2,1-3H3
InChIKeyYDGOYUJZOHBDEJ-UHFFFAOYSA-N
XLogP0.13
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium?
The IUPAC name of 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium (CID 177431416) is 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium.
What is the SMILES notation for 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium?
The canonical SMILES for 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium is CCOc1cc(OC)[n+]([O-])nc1OC.
What is the InChIKey of 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium?
The InChIKey is YDGOYUJZOHBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-4-14-6-5-7(12-2)10(11)9-8(6)13-3/h5H,4H2,1-3H3.
What are the key properties of 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium?
4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium has a molecular weight of 200.19 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,6-dimethoxy-1-oxidopyridazin-1-ium is sourced from PubChem (CID 177431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).