tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate

C15H15N3O9 — CID 23322606

IUPACtris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate
SMILESC=CCOC(=O)n1c(=O)n(C(=O)OCC=C)c(=O)n(C(=O)OCC=C)c1=O
InChIInChI=1S/C15H15N3O9/c1-4-7-25-13(22)16-10(19)17(14(23)26-8-5-2)12(21)18(11(16)20)15(24)27-9-6-3/h4-6H,1-3,7-9H2
InChIKeyNITJUYIYEUPUES-UHFFFAOYSA-N
MW381.30 g/mol
LogP-0.32
Rot. Bonds6

About tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate

tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate (PubChem CID 23322606) has the molecular formula C15H15N3O9 and a molecular weight of 381.30 g/mol. Its IUPAC name is tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate
PubChem CID23322606
Molecular FormulaC15H15N3O9
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Nametris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate
SMILESC=CCOC(=O)n1c(=O)n(C(=O)OCC=C)c(=O)n(C(=O)OCC=C)c1=O
InChIInChI=1S/C15H15N3O9/c1-4-7-25-13(22)16-10(19)17(14(23)26-8-5-2)12(21)18(11(16)20)15(24)27-9-6-3/h4-6H,1-3,7-9H2
InChIKeyNITJUYIYEUPUES-UHFFFAOYSA-N
XLogP-0.32
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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prop-2-enyl piperidine-1-carboxylate;hydrochloride
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prop-2-enyl 6-oxo-2,5-dihydropyridine-1-carboxylate
CID 153289711
bis(prop-2-enyl) carbonate;ethene
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prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate
CID 69341366
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
prop-2-enyl 2-carbamoylpyrazolidine-1-carboxylate
CID 70521278
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658

Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate?
The IUPAC name of tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate (CID 23322606) is tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate.
What is the SMILES notation for tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate?
The canonical SMILES for tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate is C=CCOC(=O)n1c(=O)n(C(=O)OCC=C)c(=O)n(C(=O)OCC=C)c1=O.
What is the InChIKey of tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate?
The InChIKey is NITJUYIYEUPUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O9/c1-4-7-25-13(22)16-10(19)17(14(23)26-8-5-2)12(21)18(11(16)20)15(24)27-9-6-3/h4-6H,1-3,7-9H2.
What are the key properties of tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate?
tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate has a molecular weight of 381.30 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate is sourced from PubChem (CID 23322606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).