1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

C6H7N3O4 — CID 118212121

IUPAC1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C[C@H]2CO2)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)/t3-/m0/s1
InChIKeyNBZYOWJKOWTTRO-VKHMYHEASA-N
MW185.14 g/mol
LogP-2.38
Rot. Bonds2

About 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 118212121) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID118212121
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C[C@H]2CO2)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)/t3-/m0/s1
InChIKeyNBZYOWJKOWTTRO-VKHMYHEASA-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-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 118212121) is 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(C[C@H]2CO2)c(=O)[nH]1.
What is the InChIKey of 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NBZYOWJKOWTTRO-VKHMYHEASA-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)/t3-/m0/s1.
What are the key properties of 1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
1-[[(2S)-oxiran-2-yl]methyl]-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-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118212121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).