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

C10H14N4O4 — CID 18461959

IUPAC1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H14N4O4/c15-7-11-5-3-1-2-4-6-14-9(17)12-8(16)13-10(14)18/h1-6H2,(H2,12,13,16,17,18)
InChIKeyTZIAVRBYAVKYDU-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.88
Rot. Bonds7

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

1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18461959) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18461959
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H14N4O4/c15-7-11-5-3-1-2-4-6-14-9(17)12-8(16)13-10(14)18/h1-6H2,(H2,12,13,16,17,18)
InChIKeyTZIAVRBYAVKYDU-UHFFFAOYSA-N
XLogP-0.88
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (CID 18461959) is 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCCCCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is TZIAVRBYAVKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c15-7-11-5-3-1-2-4-6-14-9(17)12-8(16)13-10(14)18/h1-6H2,(H2,12,13,16,17,18).
What are the key properties of 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 254.25 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18461959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).