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

C12H15N3O4 — CID 11043672

IUPAC1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H15N3O4/c1-3-5-13-10(16)14(6-4-2)12(18)15(11(13)17)7-9-8-19-9/h3-4,9H,1-2,5-8H2
InChIKeyXFHNJLUAFSZQRV-UHFFFAOYSA-N
MW265.27 g/mol
LogP-1.06
Rot. Bonds6

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

1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 11043672) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID11043672
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C12H15N3O4/c1-3-5-13-10(16)14(6-4-2)12(18)15(11(13)17)7-9-8-19-9/h3-4,9H,1-2,5-8H2
InChIKeyXFHNJLUAFSZQRV-UHFFFAOYSA-N
XLogP-1.06
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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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-Bis(2-methylprop-2-enyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 14870827
1-(2-Methylprop-2-enyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 20511997
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[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 20512012
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-[(2,3-Dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20512050
1-[(2-Methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20568133
1-[(3-Methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20568160
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

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 11043672) is 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XFHNJLUAFSZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-5-13-10(16)14(6-4-2)12(18)15(11(13)17)7-9-8-19-9/h3-4,9H,1-2,5-8H2.
What are the key properties of 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 265.27 g/mol, XLogP of -1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 11043672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).