1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione

C13H18N4O4 — CID 19009907

IUPAC1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC1CCCCC1CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O4/c18-8-14-10-6-2-1-4-9(10)5-3-7-17-12(20)15-11(19)16-13(17)21/h9-10H,1-7H2,(H2,15,16,19,20,21)
InChIKeyITUWKJIHYLVFHT-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.10
Rot. Bonds5

About 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione

1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 19009907) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID19009907
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC1CCCCC1CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O4/c18-8-14-10-6-2-1-4-9(10)5-3-7-17-12(20)15-11(19)16-13(17)21/h9-10H,1-7H2,(H2,15,16,19,20,21)
InChIKeyITUWKJIHYLVFHT-UHFFFAOYSA-N
XLogP-0.10
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.10
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-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 19009907) is 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=C=NC1CCCCC1CCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ITUWKJIHYLVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-8-14-10-6-2-1-4-9(10)5-3-7-17-12(20)15-11(19)16-13(17)21/h9-10H,1-7H2,(H2,15,16,19,20,21).
What are the key properties of 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 294.31 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-isocyanatocyclohexyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19009907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).