1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)

C17H25N3O9 — CID 68974660

IUPAC1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H7N3O3.3C4H6O2/c1-2-8-4(10)6-3(9)7-5(8)11;3*1-3(2)4(5)6/h2H2,1H3,(H2,6,7,9,10,11);3*1H2,2H3,(H,5,6)
InChIKeyDCPQZWQXEQMBGF-UHFFFAOYSA-N
MW415.40 g/mol
LogP0.19
Rot. Bonds4

About 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)

1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid) (PubChem CID 68974660) has the molecular formula C17H25N3O9 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)
PubChem CID68974660
Molecular FormulaC17H25N3O9
Molecular Weight415.40 g/mol
Exact Mass415.16
IUPAC Name1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H7N3O3.3C4H6O2/c1-2-8-4(10)6-3(9)7-5(8)11;3*1-3(2)4(5)6/h2H2,1H3,(H2,6,7,9,10,11);3*1H2,2H3,(H,5,6)
InChIKeyDCPQZWQXEQMBGF-UHFFFAOYSA-N
XLogP0.19
TPSA199.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid) (CID 68974660) is 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)?
The InChIKey is DCPQZWQXEQMBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3.3C4H6O2/c1-2-8-4(10)6-3(9)7-5(8)11;3*1-3(2)4(5)6/h2H2,1H3,(H2,6,7,9,10,11);3*1H2,2H3,(H,5,6).
What are the key properties of 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)?
1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid) has a molecular weight of 415.40 g/mol, XLogP of 0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 68974660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).