1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

C13H17N5O5 — CID 22961572

IUPAC1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C13H17N5O5/c1-16-11(21)17(7-5-3-2-4-6-14-9-19)13(23)18(12(16)22)8-15-10-20/h2-8H2,1H3
InChIKeyDYWAITIWOCHBAX-UHFFFAOYSA-N
MW323.31 g/mol
LogP-1.10
Rot. Bonds9

About 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 22961572) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID22961572
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C13H17N5O5/c1-16-11(21)17(7-5-3-2-4-6-14-9-19)13(23)18(12(16)22)8-15-10-20/h2-8H2,1H3
InChIKeyDYWAITIWOCHBAX-UHFFFAOYSA-N
XLogP-1.10
TPSA124.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 22961572) is 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DYWAITIWOCHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-16-11(21)17(7-5-3-2-4-6-14-9-19)13(23)18(12(16)22)8-15-10-20/h2-8H2,1H3.
What are the key properties of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 323.31 g/mol, XLogP of -1.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22961572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).