4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one

C9H11N3O5 — CID 20511980

IUPAC4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(OCC2CO2)nc(OCC2CO2)[nH]1
InChIInChI=1S/C9H11N3O5/c13-7-10-8(16-3-5-1-14-5)12-9(11-7)17-4-6-2-15-6/h5-6H,1-4H2,(H,10,11,12,13)
InChIKeyJKDSOPBLCLZBBM-UHFFFAOYSA-N
MW241.20 g/mol
LogP-1.28
Rot. Bonds6

About 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one

4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one (PubChem CID 20511980) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one
PubChem CID20511980
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(OCC2CO2)nc(OCC2CO2)[nH]1
InChIInChI=1S/C9H11N3O5/c13-7-10-8(16-3-5-1-14-5)12-9(11-7)17-4-6-2-15-6/h5-6H,1-4H2,(H,10,11,12,13)
InChIKeyJKDSOPBLCLZBBM-UHFFFAOYSA-N
XLogP-1.28
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one (CID 20511980) is 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one is O=c1nc(OCC2CO2)nc(OCC2CO2)[nH]1.
What is the InChIKey of 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one?
The InChIKey is JKDSOPBLCLZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-7-10-8(16-3-5-1-14-5)12-9(11-7)17-4-6-2-15-6/h5-6H,1-4H2,(H,10,11,12,13).
What are the key properties of 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one?
4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one has a molecular weight of 241.20 g/mol, XLogP of -1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(oxiran-2-ylmethoxy)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 20511980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).