1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C13H17N3O5 — CID 20511997

IUPAC1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H17N3O5/c1-8(2)3-14-11(17)15(4-9-6-20-9)13(19)16(12(14)18)5-10-7-21-10/h9-10H,1,3-7H2,2H3
InChIKeyWLVAHQIJDFEZSD-UHFFFAOYSA-N
MW295.30 g/mol
LogP-1.45
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20511997) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20511997
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H17N3O5/c1-8(2)3-14-11(17)15(4-9-6-20-9)13(19)16(12(14)18)5-10-7-21-10/h9-10H,1,3-7H2,2H3
InChIKeyWLVAHQIJDFEZSD-UHFFFAOYSA-N
XLogP-1.45
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 20511997) is 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is C=C(C)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WLVAHQIJDFEZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)3-14-11(17)15(4-9-6-20-9)13(19)16(12(14)18)5-10-7-21-10/h9-10H,1,3-7H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 295.30 g/mol, XLogP of -1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20511997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).