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

C6H6N4O4 — CID 154131164

IUPAC1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N4O4/c11-3-7-1-2-10-5(13)8-4(12)9-6(10)14/h1-2H2,(H2,8,9,12,13,14)
InChIKeyOVPACJOYPVNGPV-UHFFFAOYSA-N
MW198.14 g/mol
LogP-2.44
Rot. Bonds3

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

1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 154131164) has the molecular formula C6H6N4O4 and a molecular weight of 198.14 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID154131164
Molecular FormulaC6H6N4O4
Molecular Weight198.14 g/mol
Exact Mass198.04
IUPAC Name1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N4O4/c11-3-7-1-2-10-5(13)8-4(12)9-6(10)14/h1-2H2,(H2,8,9,12,13,14)
InChIKeyOVPACJOYPVNGPV-UHFFFAOYSA-N
XLogP-2.44
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-2.44
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-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (CID 154131164) is 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OVPACJOYPVNGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O4/c11-3-7-1-2-10-5(13)8-4(12)9-6(10)14/h1-2H2,(H2,8,9,12,13,14).
What are the key properties of 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 198.14 g/mol, XLogP of -2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 154131164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).