1-but-3-enyl-1,3,5-triazinane-2,4,6-trione

C7H9N3O3 — CID 59348432

IUPAC1-but-3-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O3/c1-2-3-4-10-6(12)8-5(11)9-7(10)13/h2H,1,3-4H2,(H2,8,9,11,12,13)
InChIKeyZOKBOWQLMKUSLP-UHFFFAOYSA-N
MW183.17 g/mol
LogP-1.20
Rot. Bonds3

About 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione

1-but-3-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 59348432) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-but-3-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID59348432
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name1-but-3-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O3/c1-2-3-4-10-6(12)8-5(11)9-7(10)13/h2H,1,3-4H2,(H2,8,9,11,12,13)
InChIKeyZOKBOWQLMKUSLP-UHFFFAOYSA-N
XLogP-1.20
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-but-3-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione (CID 59348432) is 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione is C=CCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZOKBOWQLMKUSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-2-3-4-10-6(12)8-5(11)9-7(10)13/h2H,1,3-4H2,(H2,8,9,11,12,13).
What are the key properties of 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione?
1-but-3-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 183.17 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59348432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).