1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C14H19N3O5 — CID 20512012

IUPAC1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2(C)CO2)c(=O)n(CC2(C)CO2)c1=O
InChIInChI=1S/C14H19N3O5/c1-4-5-15-10(18)16(6-13(2)8-21-13)12(20)17(11(15)19)7-14(3)9-22-14/h4H,1,5-9H2,2-3H3
InChIKeyVSKITVKKPACTRD-UHFFFAOYSA-N
MW309.32 g/mol
LogP-1.06
Rot. Bonds6

About 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512012) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID20512012
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2(C)CO2)c(=O)n(CC2(C)CO2)c1=O
InChIInChI=1S/C14H19N3O5/c1-4-5-15-10(18)16(6-13(2)8-21-13)12(20)17(11(15)19)7-14(3)9-22-14/h4H,1,5-9H2,2-3H3
InChIKeyVSKITVKKPACTRD-UHFFFAOYSA-N
XLogP-1.06
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-1.06
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 20512012) is 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC2(C)CO2)c(=O)n(CC2(C)CO2)c1=O.
What is the InChIKey of 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VSKITVKKPACTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-4-5-15-10(18)16(6-13(2)8-21-13)12(20)17(11(15)19)7-14(3)9-22-14/h4H,1,5-9H2,2-3H3.
What are the key properties of 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 309.32 g/mol, XLogP of -1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).