1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

C12H17N3O3 — CID 54557283

IUPAC1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCC=CCn1c(=O)n(C)c(=O)n(CC=CC)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-6-8-14-10(16)13(3)11(17)15(12(14)18)9-7-5-2/h4-7H,8-9H2,1-3H3
InChIKeyZOBHYVAUVLMVQG-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.14
Rot. Bonds4

About 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 54557283) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID54557283
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCC=CCn1c(=O)n(C)c(=O)n(CC=CC)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-6-8-14-10(16)13(3)11(17)15(12(14)18)9-7-5-2/h4-7H,8-9H2,1-3H3
InChIKeyZOBHYVAUVLMVQG-UHFFFAOYSA-N
XLogP-0.14
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 174837120
1,3-bis(but-2-enyl)-5-ethyl-1,3,5-triazinane-2,4,6-trione
CID 54527016
1,3-bis[(E)-but-2-enyl]benzimidazol-2-one
CID 155329218
1-ethyl-3-methyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methane
CID 159762511
2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 71964028
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 7585818
1-methyl-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
CID 157315329
1-but-2-enylpyrrolidine-2,5-dione
CID 70609957
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
(4S)-7-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 54557283) is 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is CC=CCn1c(=O)n(C)c(=O)n(CC=CC)c1=O.
What is the InChIKey of 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZOBHYVAUVLMVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-6-8-14-10(16)13(3)11(17)15(12(14)18)9-7-5-2/h4-7H,8-9H2,1-3H3.
What are the key properties of 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 251.29 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54557283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).