1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione

C12H12N6O6 — CID 87251993

IUPAC1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)n(CCN=C=O)c(=O)n(CCN=C=O)c1=O
InChIInChI=1S/C12H12N6O6/c19-7-13-1-4-16-10(22)17(5-2-14-8-20)12(24)18(11(16)23)6-3-15-9-21/h1-6H2
InChIKeyHNZLUGFSVKCNBB-UHFFFAOYSA-N
MW336.26 g/mol
LogP-2.82
Rot. Bonds9

About 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 87251993) has the molecular formula C12H12N6O6 and a molecular weight of 336.26 g/mol. Its IUPAC name is 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID87251993
Molecular FormulaC12H12N6O6
Molecular Weight336.26 g/mol
Exact Mass336.08
IUPAC Name1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)n(CCN=C=O)c(=O)n(CCN=C=O)c1=O
InChIInChI=1S/C12H12N6O6/c19-7-13-1-4-16-10(22)17(5-2-14-8-20)12(24)18(11(16)23)6-3-15-9-21/h1-6H2
InChIKeyHNZLUGFSVKCNBB-UHFFFAOYSA-N
XLogP-2.82
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.26
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (CID 87251993) is 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCn1c(=O)n(CCN=C=O)c(=O)n(CCN=C=O)c1=O.
What is the InChIKey of 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HNZLUGFSVKCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O6/c19-7-13-1-4-16-10(22)17(5-2-14-8-20)12(24)18(11(16)23)6-3-15-9-21/h1-6H2.
What are the key properties of 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 336.26 g/mol, XLogP of -2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87251993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).