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

C12H16N4O4 — CID 174290534

IUPAC1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCC(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O4/c17-7-13-6-9(8-4-2-1-3-5-8)16-11(19)14-10(18)15-12(16)20/h8-9H,1-6H2,(H2,14,15,18,19,20)
InChIKeyCMTOKZHDLGXPQJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.32
Rot. Bonds4

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

1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 174290534) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID174290534
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCC(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O4/c17-7-13-6-9(8-4-2-1-3-5-8)16-11(19)14-10(18)15-12(16)20/h8-9H,1-6H2,(H2,14,15,18,19,20)
InChIKeyCMTOKZHDLGXPQJ-UHFFFAOYSA-N
XLogP-0.32
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (CID 174290534) is 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCC(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CMTOKZHDLGXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-7-13-6-9(8-4-2-1-3-5-8)16-11(19)14-10(18)15-12(16)20/h8-9H,1-6H2,(H2,14,15,18,19,20).
What are the key properties of 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 280.28 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 174290534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).