[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate

C9H9N5O5 — CID 122496146

IUPAC[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate
SMILESCCn1c(=O)n(CN=C=O)c(=O)n(COC#N)c1=O
InChIInChI=1S/C9H9N5O5/c1-2-12-7(16)13(4-11-5-15)9(18)14(8(12)17)6-19-3-10/h2,4,6H2,1H3
InChIKeyJILWVAXWBJHFLW-UHFFFAOYSA-N
MW267.20 g/mol
LogP-2.06
Rot. Bonds5

About [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate

[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate (PubChem CID 122496146) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate.

Molecular Properties

Compound Name[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate
PubChem CID122496146
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Name[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate
SMILESCCn1c(=O)n(CN=C=O)c(=O)n(COC#N)c1=O
InChIInChI=1S/C9H9N5O5/c1-2-12-7(16)13(4-11-5-15)9(18)14(8(12)17)6-19-3-10/h2,4,6H2,1H3
InChIKeyJILWVAXWBJHFLW-UHFFFAOYSA-N
XLogP-2.06
TPSA128.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate?
The IUPAC name of [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate (CID 122496146) is [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate.
What is the SMILES notation for [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate?
The canonical SMILES for [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate is CCn1c(=O)n(CN=C=O)c(=O)n(COC#N)c1=O.
What is the InChIKey of [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate?
The InChIKey is JILWVAXWBJHFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5/c1-2-12-7(16)13(4-11-5-15)9(18)14(8(12)17)6-19-3-10/h2,4,6H2,1H3.
What are the key properties of [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate?
[3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate has a molecular weight of 267.20 g/mol, XLogP of -2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate is sourced from PubChem (CID 122496146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).