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

C10H13N3O5 — CID 22922743

IUPAC1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C10H13N3O5/c1-11-8(14)12(2-6-4-17-6)10(16)13(9(11)15)3-7-5-18-7/h6-7H,2-5H2,1H3
InChIKeyKQEJGXLRINKCST-UHFFFAOYSA-N
MW255.23 g/mol
LogP-2.49
Rot. Bonds4

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

1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22922743) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22922743
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C10H13N3O5/c1-11-8(14)12(2-6-4-17-6)10(16)13(9(11)15)3-7-5-18-7/h6-7H,2-5H2,1H3
InChIKeyKQEJGXLRINKCST-UHFFFAOYSA-N
XLogP-2.49
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.49
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-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 22922743) is 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KQEJGXLRINKCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-11-8(14)12(2-6-4-17-6)10(16)13(9(11)15)3-7-5-18-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 255.23 g/mol, XLogP of -2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22922743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).