1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione

C12H15N3O6 — CID 58782997

IUPAC1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
SMILESO=C1CN(C2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C12H15N3O6/c16-9-3-14(10-6-21-10)12(18)15(2-8-5-20-8)11(17)13(9)1-7-4-19-7/h7-8,10H,1-6H2
InChIKeyCDXJLKREJYVKBB-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.17
Rot. Bonds5

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

1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione (PubChem CID 58782997) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
PubChem CID58782997
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
SMILESO=C1CN(C2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C12H15N3O6/c16-9-3-14(10-6-21-10)12(18)15(2-8-5-20-8)11(17)13(9)1-7-4-19-7/h7-8,10H,1-6H2
InChIKeyCDXJLKREJYVKBB-UHFFFAOYSA-N
XLogP-1.17
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione (CID 58782997) is 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione is O=C1CN(C2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1.
What is the InChIKey of 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The InChIKey is CDXJLKREJYVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c16-9-3-14(10-6-21-10)12(18)15(2-8-5-20-8)11(17)13(9)1-7-4-19-7/h7-8,10H,1-6H2.
What are the key properties of 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione has a molecular weight of 297.27 g/mol, XLogP of -1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione is sourced from PubChem (CID 58782997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).