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

C11H13N5O5 — CID 57065926

IUPAC1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCC(N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O5/c17-6-12-5-3-1-2-4-8(13-7-18)16-10(20)14-9(19)15-11(16)21/h8H,1-5H2,(H2,14,15,19,20,21)
InChIKeyUIZCCALLBVZHHH-UHFFFAOYSA-N
MW295.26 g/mol
LogP-1.04
Rot. Bonds8

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

1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 57065926) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID57065926
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCC(N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O5/c17-6-12-5-3-1-2-4-8(13-7-18)16-10(20)14-9(19)15-11(16)21/h8H,1-5H2,(H2,14,15,19,20,21)
InChIKeyUIZCCALLBVZHHH-UHFFFAOYSA-N
XLogP-1.04
TPSA146.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (CID 57065926) is 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCCCCC(N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UIZCCALLBVZHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c17-6-12-5-3-1-2-4-8(13-7-18)16-10(20)14-9(19)15-11(16)21/h8H,1-5H2,(H2,14,15,19,20,21).
What are the key properties of 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 295.26 g/mol, XLogP of -1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 57065926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).