1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate

C9H17N3O3 — CID 165339298

IUPAC1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate
SMILESC[N+](C)(C)CC[O-].O=c1ccc(=O)[nH][nH]1
InChIInChI=1S/C5H13NO.C4H4N2O2/c1-6(2,3)4-5-7;7-3-1-2-4(8)6-5-3/h4-5H2,1-3H3;1-2H,(H,5,7)(H,6,8)
InChIKeyFTQMQLYMIBFCFR-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.88
Rot. Bonds2

About 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate

1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate (PubChem CID 165339298) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate.

Molecular Properties

Compound Name1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate
PubChem CID165339298
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate
SMILESC[N+](C)(C)CC[O-].O=c1ccc(=O)[nH][nH]1
InChIInChI=1S/C5H13NO.C4H4N2O2/c1-6(2,3)4-5-7;7-3-1-2-4(8)6-5-3/h4-5H2,1-3H3;1-2H,(H,5,7)(H,6,8)
InChIKeyFTQMQLYMIBFCFR-UHFFFAOYSA-N
XLogP-1.88
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate?
The IUPAC name of 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate (CID 165339298) is 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate.
What is the SMILES notation for 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate?
The canonical SMILES for 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate is C[N+](C)(C)CC[O-].O=c1ccc(=O)[nH][nH]1.
What is the InChIKey of 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate?
The InChIKey is FTQMQLYMIBFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO.C4H4N2O2/c1-6(2,3)4-5-7;7-3-1-2-4(8)6-5-3/h4-5H2,1-3H3;1-2H,(H,5,7)(H,6,8).
What are the key properties of 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate?
1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate has a molecular weight of 215.25 g/mol, XLogP of -1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridazine-3,6-dione;2-(trimethylazaniumyl)ethanolate is sourced from PubChem (CID 165339298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).