1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C12H15N3O5 — CID 134260120

IUPAC1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2CO2)c(=O)n(C2CCO2)c1=O
InChIInChI=1S/C12H15N3O5/c1-2-4-13-10(16)14(6-8-7-20-8)12(18)15(11(13)17)9-3-5-19-9/h2,8-9H,1,3-7H2
InChIKeyUIEPMHLFNRLCSG-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.32
Rot. Bonds5

About 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 134260120) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID134260120
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2CO2)c(=O)n(C2CCO2)c1=O
InChIInChI=1S/C12H15N3O5/c1-2-4-13-10(16)14(6-8-7-20-8)12(18)15(11(13)17)9-3-5-19-9/h2,8-9H,1,3-7H2
InChIKeyUIEPMHLFNRLCSG-UHFFFAOYSA-N
XLogP-1.32
TPSA87.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-Allyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 22023788
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-(oxiranylmethyl)-3,5-di-2-propenyl-
CID 11043672
1,3-Bis(2-methylprop-2-enyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 14870827
1-[(3-Methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20512001
1,3-Bis[(3-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 20512032
1-[(2-Methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20512049
1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20568179
1,3-bis[(E)-but-2-enyl]-5-[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20568187
1,3-Bis(but-2-enyl)-5-[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 53669020
1-(Oxiran-2-ylmethyl)-3-prop-1-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 53675883
1-But-2-enyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 53935178
1,3-Bis(but-2-enyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 54179067

Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 134260120) is 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC2CO2)c(=O)n(C2CCO2)c1=O.
What is the InChIKey of 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UIEPMHLFNRLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-4-13-10(16)14(6-8-7-20-8)12(18)15(11(13)17)9-3-5-19-9/h2,8-9H,1,3-7H2.
What are the key properties of 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 281.27 g/mol, XLogP of -1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 134260120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).