1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C12H13N3O7 — CID 140561074

IUPAC1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC23OC2O3)c(=O)n1CC1CO1
InChIInChI=1S/C12H13N3O7/c16-9-13(1-6-3-19-6)10(17)15(5-12-8(21-12)22-12)11(18)14(9)2-7-4-20-7/h6-8H,1-5H2
InChIKeyKZLZUQZSDSXMTD-UHFFFAOYSA-N
MW311.25 g/mol
LogP-2.95
Rot. Bonds6

About 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 140561074) has the molecular formula C12H13N3O7 and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID140561074
Molecular FormulaC12H13N3O7
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC23OC2O3)c(=O)n1CC1CO1
InChIInChI=1S/C12H13N3O7/c16-9-13(1-6-3-19-6)10(17)15(5-12-8(21-12)22-12)11(18)14(9)2-7-4-20-7/h6-8H,1-5H2
InChIKeyKZLZUQZSDSXMTD-UHFFFAOYSA-N
XLogP-2.95
TPSA116.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 140561074) is 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC2CO2)c(=O)n(CC23OC2O3)c(=O)n1CC1CO1.
What is the InChIKey of 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KZLZUQZSDSXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O7/c16-9-13(1-6-3-19-6)10(17)15(5-12-8(21-12)22-12)11(18)14(9)2-7-4-20-7/h6-8H,1-5H2.
What are the key properties of 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 311.25 g/mol, XLogP of -2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxabicyclo[1.1.0]butan-1-ylmethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 140561074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).