1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione

C12H15N3O5 — CID 53427801

IUPAC1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H15N3O5/c1-7(2)15-11(17)13(3-8-5-19-8)10(16)14(12(15)18)4-9-6-20-9/h8-9H,1,3-6H2,2H3
InChIKeyIFRRQUWBWWMPKZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.54
Rot. Bonds5

About 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione

1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione (PubChem CID 53427801) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione
PubChem CID53427801
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H15N3O5/c1-7(2)15-11(17)13(3-8-5-19-8)10(16)14(12(15)18)4-9-6-20-9/h8-9H,1,3-6H2,2H3
InChIKeyIFRRQUWBWWMPKZ-UHFFFAOYSA-N
XLogP-1.54
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione (CID 53427801) is 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione is C=C(C)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is IFRRQUWBWWMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(2)15-11(17)13(3-8-5-19-8)10(16)14(12(15)18)4-9-6-20-9/h8-9H,1,3-6H2,2H3.
What are the key properties of 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 281.27 g/mol, XLogP of -1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-ylmethyl)-5-prop-1-en-2-yl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 53427801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).