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

C10H15N3O5 — CID 87281824

IUPAC2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4.C4H8O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-4-3-5-4/h3H,1-2H2,(H2,7,8,10,11,12);4H,2-3H2,1H3
InChIKeyBBQSHVQBILDAAD-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.58
Rot. Bonds3

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

2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 87281824) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID87281824
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1
InChIInChI=1S/C6H7N3O4.C4H8O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-4-3-5-4/h3H,1-2H2,(H2,7,8,10,11,12);4H,2-3H2,1H3
InChIKeyBBQSHVQBILDAAD-UHFFFAOYSA-N
XLogP-1.58
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
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 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 87281824) is 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCC1CO1.O=c1[nH]c(=O)n(CC2CO2)c(=O)[nH]1.
What is the InChIKey of 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BBQSHVQBILDAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4.C4H8O/c10-4-7-5(11)9(6(12)8-4)1-3-2-13-3;1-2-4-3-5-4/h3H,1-2H2,(H2,7,8,10,11,12);4H,2-3H2,1H3.
What are the key properties of 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 257.25 g/mol, XLogP of -1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87281824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).