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

C12H15N3O4 — CID 88695122

IUPAC1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
SMILESC/C=C\n1c(=O)n(/C=C\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/h3-6,9H,7-8H2,1-2H3/b5-3-,6-4-
InChIKeyPAVBUIHRWGNSEF-GLIMQPGKSA-N
MW265.27 g/mol
LogP-0.45
Rot. Bonds4

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

1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 88695122) 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[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID88695122
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
SMILESC/C=C\n1c(=O)n(/C=C\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/h3-6,9H,7-8H2,1-2H3/b5-3-,6-4-
InChIKeyPAVBUIHRWGNSEF-GLIMQPGKSA-N
XLogP-0.45
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione (CID 88695122) is 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione is C/C=C\n1c(=O)n(/C=C\C)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PAVBUIHRWGNSEF-GLIMQPGKSA-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/h3-6,9H,7-8H2,1-2H3/b5-3-,6-4-.
What are the key properties of 1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 265.27 g/mol, XLogP of -0.45, 4 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[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 88695122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).