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

C12H17N3O5 — CID 54378716

IUPAC1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H17N3O5/c1-2-3-13-10(16)14(4-8-6-19-8)12(18)15(11(13)17)5-9-7-20-9/h8-9H,2-7H2,1H3
InChIKeyUYKFNVPFGAOOLP-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.62
Rot. Bonds6

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

1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 54378716) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
PubChem CID54378716
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H17N3O5/c1-2-3-13-10(16)14(4-8-6-19-8)12(18)15(11(13)17)5-9-7-20-9/h8-9H,2-7H2,1H3
InChIKeyUYKFNVPFGAOOLP-UHFFFAOYSA-N
XLogP-1.62
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.62
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-propyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione (CID 54378716) is 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione is CCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UYKFNVPFGAOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-3-13-10(16)14(4-8-6-19-8)12(18)15(11(13)17)5-9-7-20-9/h8-9H,2-7H2,1H3.
What are the key properties of 1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(oxiran-2-ylmethyl)-5-propyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 283.28 g/mol, XLogP of -1.62, 6 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-propyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54378716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).