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

C12H16ClN3O6 — CID 90321048

IUPAC1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCC(Cl)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H16ClN3O6/c1-20-6-9(13)16-11(18)14(2-7-4-21-7)10(17)15(12(16)19)3-8-5-22-8/h7-9H,2-6H2,1H3
InChIKeyAWFQESWDBMBOKE-UHFFFAOYSA-N
MW333.73 g/mol
LogP-1.65
Rot. Bonds7

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

1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90321048) has the molecular formula C12H16ClN3O6 and a molecular weight of 333.73 g/mol. Its IUPAC name is 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID90321048
Molecular FormulaC12H16ClN3O6
Molecular Weight333.73 g/mol
Exact Mass333.07
IUPAC Name1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCC(Cl)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H16ClN3O6/c1-20-6-9(13)16-11(18)14(2-7-4-21-7)10(17)15(12(16)19)3-8-5-22-8/h7-9H,2-6H2,1H3
InChIKeyAWFQESWDBMBOKE-UHFFFAOYSA-N
XLogP-1.65
TPSA100.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 90321048) is 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is COCC(Cl)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AWFQESWDBMBOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O6/c1-20-6-9(13)16-11(18)14(2-7-4-21-7)10(17)15(12(16)19)3-8-5-22-8/h7-9H,2-6H2,1H3.
What are the key properties of 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 333.73 g/mol, XLogP of -1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methoxyethyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90321048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).