6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione

C12H17N3O6 — CID 88914724

IUPAC6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1N(CC2CO2)C(=O)N(CC2CO2)C(O)N1CC1CO1
InChIInChI=1S/C12H17N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-10,16H,1-6H2
InChIKeyMHWLLXPBTDWUNF-UHFFFAOYSA-N
MW299.28 g/mol
LogP-1.38
Rot. Bonds6

About 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione

6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione (PubChem CID 88914724) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione
PubChem CID88914724
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1N(CC2CO2)C(=O)N(CC2CO2)C(O)N1CC1CO1
InChIInChI=1S/C12H17N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-10,16H,1-6H2
InChIKeyMHWLLXPBTDWUNF-UHFFFAOYSA-N
XLogP-1.38
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione (CID 88914724) is 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione is O=C1N(CC2CO2)C(=O)N(CC2CO2)C(O)N1CC1CO1.
What is the InChIKey of 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is MHWLLXPBTDWUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-10,16H,1-6H2.
What are the key properties of 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione?
6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 299.28 g/mol, XLogP of -1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 88914724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).