1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride

C3H3Cl3N3O3- — CID 57226999

IUPAC1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride
SMILESO=C1NC(=O)N(Cl)C(=O)[NH2+]1.[Cl-].[Cl-]
InChIInChI=1S/C3H2ClN3O3.2ClH/c4-7-2(9)5-1(8)6-3(7)10;;/h(H2,5,6,8,9,10);2*1H/p-1
InChIKeyGSDIWYLSUKHIOR-UHFFFAOYSA-M
MW235.43 g/mol
LogP-7.02
Rot. Bonds

About 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride

1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride (PubChem CID 57226999) has the molecular formula C3H3Cl3N3O3- and a molecular weight of 235.43 g/mol. Its IUPAC name is 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride.

Molecular Properties

Compound Name1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride
PubChem CID57226999
Molecular FormulaC3H3Cl3N3O3-
Molecular Weight235.43 g/mol
Exact Mass233.92
IUPAC Name1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride
SMILESO=C1NC(=O)N(Cl)C(=O)[NH2+]1.[Cl-].[Cl-]
InChIInChI=1S/C3H2ClN3O3.2ClH/c4-7-2(9)5-1(8)6-3(7)10;;/h(H2,5,6,8,9,10);2*1H/p-1
InChIKeyGSDIWYLSUKHIOR-UHFFFAOYSA-M
XLogP-7.02
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.43
LogP ≤ 5-7.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride?
The IUPAC name of 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride (CID 57226999) is 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride.
What is the SMILES notation for 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride?
The canonical SMILES for 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride is O=C1NC(=O)N(Cl)C(=O)[NH2+]1.[Cl-].[Cl-].
What is the InChIKey of 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride?
The InChIKey is GSDIWYLSUKHIOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2ClN3O3.2ClH/c4-7-2(9)5-1(8)6-3(7)10;;/h(H2,5,6,8,9,10);2*1H/p-1.
What are the key properties of 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride?
1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride has a molecular weight of 235.43 g/mol, XLogP of -7.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,3,5-triazinan-3-ium-2,4,6-trione dichloride is sourced from PubChem (CID 57226999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).