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

C12H12N6O6 — CID 19609599

IUPAC1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC(CCCCCn1c(=O)[nH]c(=O)[nH]c1=O)(N=C=O)N=C=O
InChIInChI=1S/C12H12N6O6/c19-6-13-12(14-7-20,15-8-21)4-2-1-3-5-18-10(23)16-9(22)17-11(18)24/h1-5H2,(H2,16,17,22,23,24)
InChIKeyOTASGZNHSUDPGO-UHFFFAOYSA-N
MW336.26 g/mol
LogP-1.55
Rot. Bonds9

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

1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 19609599) has the molecular formula C12H12N6O6 and a molecular weight of 336.26 g/mol. Its IUPAC name is 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID19609599
Molecular FormulaC12H12N6O6
Molecular Weight336.26 g/mol
Exact Mass336.08
IUPAC Name1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC(CCCCCn1c(=O)[nH]c(=O)[nH]c1=O)(N=C=O)N=C=O
InChIInChI=1S/C12H12N6O6/c19-6-13-12(14-7-20,15-8-21)4-2-1-3-5-18-10(23)16-9(22)17-11(18)24/h1-5H2,(H2,16,17,22,23,24)
InChIKeyOTASGZNHSUDPGO-UHFFFAOYSA-N
XLogP-1.55
TPSA176.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
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-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (CID 19609599) is 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is O=C=NC(CCCCCn1c(=O)[nH]c(=O)[nH]c1=O)(N=C=O)N=C=O.
What is the InChIKey of 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OTASGZNHSUDPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O6/c19-6-13-12(14-7-20,15-8-21)4-2-1-3-5-18-10(23)16-9(22)17-11(18)24/h1-5H2,(H2,16,17,22,23,24).
What are the key properties of 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 336.26 g/mol, XLogP of -1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19609599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).