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

C5H5N3O4 — CID 121419597

IUPAC1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-2(9)8-4(11)6-3(10)7-5(8)12/h9H,1H2,(H2,6,7,10,11,12)
InChIKeyLBIFGVOPILBRII-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.79
Rot. Bonds1

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

1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 121419597) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID121419597
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-2(9)8-4(11)6-3(10)7-5(8)12/h9H,1H2,(H2,6,7,10,11,12)
InChIKeyLBIFGVOPILBRII-UHFFFAOYSA-N
XLogP-1.79
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione (CID 121419597) is 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione is C=C(O)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LBIFGVOPILBRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-2(9)8-4(11)6-3(10)7-5(8)12/h9H,1H2,(H2,6,7,10,11,12).
What are the key properties of 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 171.11 g/mol, XLogP of -1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 121419597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).