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

C6H7N3O4 — CID 22253209

IUPAC1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3/h3H,1-2H2,(H2,7,8,10,11,12)
InChIKeyNBZYOWJKOWTTRO-UHFFFAOYSA-N
MW185.14 g/mol
LogP-2.38
Rot. Bonds2

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

1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22253209) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22253209
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3/h3H,1-2H2,(H2,7,8,10,11,12)
InChIKeyNBZYOWJKOWTTRO-UHFFFAOYSA-N
XLogP-2.38
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 22253209) is 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NBZYOWJKOWTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3/h3H,1-2H2,(H2,7,8,10,11,12).
What are the key properties of 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 185.14 g/mol, XLogP of -2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22253209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).