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

C14H20N4O4 — CID 174411632

IUPAC1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(N=C=O)C(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O4/c1-2-10(15-8-19)11(9-6-4-3-5-7-9)18-13(21)16-12(20)17-14(18)22/h9-11H,2-7H2,1H3,(H2,16,17,20,21,22)
InChIKeyJOWHYBLFCRDFCJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.46
Rot. Bonds5

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

1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 174411632) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID174411632
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(N=C=O)C(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O4/c1-2-10(15-8-19)11(9-6-4-3-5-7-9)18-13(21)16-12(20)17-14(18)22/h9-11H,2-7H2,1H3,(H2,16,17,20,21,22)
InChIKeyJOWHYBLFCRDFCJ-UHFFFAOYSA-N
XLogP0.46
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.46
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-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione (CID 174411632) is 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione is CCC(N=C=O)C(C1CCCCC1)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JOWHYBLFCRDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-2-10(15-8-19)11(9-6-4-3-5-7-9)18-13(21)16-12(20)17-14(18)22/h9-11H,2-7H2,1H3,(H2,16,17,20,21,22).
What are the key properties of 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 308.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 174411632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).