oxane-3,5-diimine

C5H8N2O — CID 123226396

IUPACoxane-3,5-diimine
SMILES[H]/N=C1\COC/C(=N\[H])C1
InChIInChI=1S/C5H8N2O/c6-4-1-5(7)3-8-2-4/h6-7H,1-3H2/b6-4-,7-5-
InChIKeyFESWEZAWOQROFO-PEPZGXQESA-N
MW112.13 g/mol
LogP0.45
Rot. Bonds

About oxane-3,5-diimine

oxane-3,5-diimine (PubChem CID 123226396) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is oxane-3,5-diimine.

Molecular Properties

Compound Nameoxane-3,5-diimine
PubChem CID123226396
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Nameoxane-3,5-diimine
SMILES[H]/N=C1\COC/C(=N\[H])C1
InChIInChI=1S/C5H8N2O/c6-4-1-5(7)3-8-2-4/h6-7H,1-3H2/b6-4-,7-5-
InChIKeyFESWEZAWOQROFO-PEPZGXQESA-N
XLogP0.45
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxane-3,5-diimine?
The IUPAC name of oxane-3,5-diimine (CID 123226396) is oxane-3,5-diimine.
What is the SMILES notation for oxane-3,5-diimine?
The canonical SMILES for oxane-3,5-diimine is [H]/N=C1\COC/C(=N\[H])C1.
What is the InChIKey of oxane-3,5-diimine?
The InChIKey is FESWEZAWOQROFO-PEPZGXQESA-N. The full InChI is InChI=1S/C5H8N2O/c6-4-1-5(7)3-8-2-4/h6-7H,1-3H2/b6-4-,7-5-.
What are the key properties of oxane-3,5-diimine?
oxane-3,5-diimine has a molecular weight of 112.13 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-3,5-diimine is sourced from PubChem (CID 123226396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).