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

C5H7N3O5 — CID 23290049

IUPAC1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O5/c9-2(10)1-8-4(12)6-3(11)7-5(8)13/h2,9-10H,1H2,(H2,6,7,11,12,13)
InChIKeyAHGKNDRNLKGBJC-UHFFFAOYSA-N
MW189.13 g/mol
LogP-3.46
Rot. Bonds2

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

1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23290049) has the molecular formula C5H7N3O5 and a molecular weight of 189.13 g/mol. Its IUPAC name is 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID23290049
Molecular FormulaC5H7N3O5
Molecular Weight189.13 g/mol
Exact Mass189.04
IUPAC Name1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O5/c9-2(10)1-8-4(12)6-3(11)7-5(8)13/h2,9-10H,1H2,(H2,6,7,11,12,13)
InChIKeyAHGKNDRNLKGBJC-UHFFFAOYSA-N
XLogP-3.46
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 23290049) is 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CC(O)O)c(=O)[nH]1.
What is the InChIKey of 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AHGKNDRNLKGBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O5/c9-2(10)1-8-4(12)6-3(11)7-5(8)13/h2,9-10H,1H2,(H2,6,7,11,12,13).
What are the key properties of 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 189.13 g/mol, XLogP of -3.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23290049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).