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

C13H19N3O3 — CID 12612565

IUPAC1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H19N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h5-6H,2-4,7-10H2,1H3
InChIKeyPAHMGXAOLVQORP-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.34
Rot. Bonds7

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

1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 12612565) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID12612565
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H19N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h5-6H,2-4,7-10H2,1H3
InChIKeyPAHMGXAOLVQORP-UHFFFAOYSA-N
XLogP0.34
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 12612565) is 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCCC)c1=O.
What is the InChIKey of 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PAHMGXAOLVQORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 265.31 g/mol, XLogP of 0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 12612565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).