1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane

C11H17N3O5 — CID 87374363

IUPAC1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane
SMILESCCCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4.C5H10O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-3-5-4-6-5/h3H,1-2H2,(H2,7,8,10,11,12);5H,2-4H2,1H3
InChIKeyAPENCTKUWJBKPJ-UHFFFAOYSA-N
MW271.27 g/mol
LogP-1.19
Rot. Bonds4

About 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane

1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane (PubChem CID 87374363) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane
PubChem CID87374363
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane
SMILESCCCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4.C5H10O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-3-5-4-6-5/h3H,1-2H2,(H2,7,8,10,11,12);5H,2-4H2,1H3
InChIKeyAPENCTKUWJBKPJ-UHFFFAOYSA-N
XLogP-1.19
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
N,N',N''-tris(2-methyl-2,3-epoxypropyl)-perhydro-2,4,6-oxo-1,3,5-triazine
CID 11267771
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289328
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
1,3,5-Tris[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 13186939
1,3,5-Tris[1-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 17762835
1-Ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 19347708
1-(Oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
CID 19347712

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane?
The IUPAC name of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane (CID 87374363) is 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane is CCCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane?
The InChIKey is APENCTKUWJBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4.C5H10O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-3-5-4-6-5/h3H,1-2H2,(H2,7,8,10,11,12);5H,2-4H2,1H3.
What are the key properties of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane?
1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane has a molecular weight of 271.27 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane is sourced from PubChem (CID 87374363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).