1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate

C3H3Cl2N3O4 — CID 71380181

IUPAC1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate
SMILESO.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C3HCl2N3O3.H2O/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);1H2
InChIKeySWOFOJZAHOFLLI-UHFFFAOYSA-N
MW215.98 g/mol
LogP-2.12
Rot. Bonds

About 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate

1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate (PubChem CID 71380181) has the molecular formula C3H3Cl2N3O4 and a molecular weight of 215.98 g/mol. Its IUPAC name is 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate.

Molecular Properties

Compound Name1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate
PubChem CID71380181
Molecular FormulaC3H3Cl2N3O4
Molecular Weight215.98 g/mol
Exact Mass214.95
IUPAC Name1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate
SMILESO.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C3HCl2N3O3.H2O/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);1H2
InChIKeySWOFOJZAHOFLLI-UHFFFAOYSA-N
XLogP-2.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.98
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The IUPAC name of 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate (CID 71380181) is 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate.
What is the SMILES notation for 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The canonical SMILES for 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate is O.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl.
What is the InChIKey of 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The InChIKey is SWOFOJZAHOFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl2N3O3.H2O/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);1H2.
What are the key properties of 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate has a molecular weight of 215.98 g/mol, XLogP of -2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1,3,5-triazinane-2,4,6-trione;hydrate is sourced from PubChem (CID 71380181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).