3,4-dimethyloxadiazol-3-ium-5-olate

C4H6N2O2 — CID 575040

IUPAC3,4-dimethyloxadiazol-3-ium-5-olate
SMILESCc1c([O-])on[n+]1C
InChIInChI=1S/C4H6N2O2/c1-3-4(7)8-5-6(3)2/h1-2H3
InChIKeyDTULUDQCEBDXSG-UHFFFAOYSA-N
MW114.10 g/mol
LogP-1.12
Rot. Bonds

About 3,4-dimethyloxadiazol-3-ium-5-olate

3,4-dimethyloxadiazol-3-ium-5-olate (PubChem CID 575040) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 3,4-dimethyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3,4-dimethyloxadiazol-3-ium-5-olate
PubChem CID575040
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name3,4-dimethyloxadiazol-3-ium-5-olate
SMILESCc1c([O-])on[n+]1C
InChIInChI=1S/C4H6N2O2/c1-3-4(7)8-5-6(3)2/h1-2H3
InChIKeyDTULUDQCEBDXSG-UHFFFAOYSA-N
XLogP-1.12
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxadiazol-3-ium-5-olate?
The IUPAC name of 3,4-dimethyloxadiazol-3-ium-5-olate (CID 575040) is 3,4-dimethyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3,4-dimethyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3,4-dimethyloxadiazol-3-ium-5-olate is Cc1c([O-])on[n+]1C.
What is the InChIKey of 3,4-dimethyloxadiazol-3-ium-5-olate?
The InChIKey is DTULUDQCEBDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-3-4(7)8-5-6(3)2/h1-2H3.
What are the key properties of 3,4-dimethyloxadiazol-3-ium-5-olate?
3,4-dimethyloxadiazol-3-ium-5-olate has a molecular weight of 114.10 g/mol, XLogP of -1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 575040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).