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

C13H19N3O5 — CID 87772888

IUPAC1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCCC(CC2CO2)CC2CO2)c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c17-11-14-12(18)16(13(19)15-11)3-1-2-8(4-9-6-20-9)5-10-7-21-10/h8-10H,1-7H2,(H2,14,15,17,18,19)
InChIKeyRMJDMOAPBZRSLA-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.80
Rot. Bonds8

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

1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87772888) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID87772888
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCCC(CC2CO2)CC2CO2)c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c17-11-14-12(18)16(13(19)15-11)3-1-2-8(4-9-6-20-9)5-10-7-21-10/h8-10H,1-7H2,(H2,14,15,17,18,19)
InChIKeyRMJDMOAPBZRSLA-UHFFFAOYSA-N
XLogP-0.80
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.80
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 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione (CID 87772888) is 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CCCC(CC2CO2)CC2CO2)c(=O)[nH]1.
What is the InChIKey of 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RMJDMOAPBZRSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-11-14-12(18)16(13(19)15-11)3-1-2-8(4-9-6-20-9)5-10-7-21-10/h8-10H,1-7H2,(H2,14,15,17,18,19).
What are the key properties of 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione?
1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.31 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87772888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).