1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

C12H19Cl2N3O5 — CID 15496145

IUPAC1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCOCCCl)c(=O)n(CCOCCCl)c1=O
InChIInChI=1S/C12H19Cl2N3O5/c1-15-10(18)16(4-8-21-6-2-13)12(20)17(11(15)19)5-9-22-7-3-14/h2-9H2,1H3
InChIKeyRJRXPJBYGLNDCV-UHFFFAOYSA-N
MW356.21 g/mol
LogP-0.78
Rot. Bonds10

About 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 15496145) has the molecular formula C12H19Cl2N3O5 and a molecular weight of 356.21 g/mol. Its IUPAC name is 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID15496145
Molecular FormulaC12H19Cl2N3O5
Molecular Weight356.21 g/mol
Exact Mass355.07
IUPAC Name1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCOCCCl)c(=O)n(CCOCCCl)c1=O
InChIInChI=1S/C12H19Cl2N3O5/c1-15-10(18)16(4-8-21-6-2-13)12(20)17(11(15)19)5-9-22-7-3-14/h2-9H2,1H3
InChIKeyRJRXPJBYGLNDCV-UHFFFAOYSA-N
XLogP-0.78
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Tris[2-(2-chloroethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 53642484
1,3,5-Tris(2-ethoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 90779378
1,3,5-Tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 164517628
1,3,5-Tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 164517630
N,N-bis(2-chloroethyl)morpholine-4-carboxamide
CID 81934614

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 15496145) is 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCOCCCl)c(=O)n(CCOCCCl)c1=O.
What is the InChIKey of 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RJRXPJBYGLNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3O5/c1-15-10(18)16(4-8-21-6-2-13)12(20)17(11(15)19)5-9-22-7-3-14/h2-9H2,1H3.
What are the key properties of 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 356.21 g/mol, XLogP of -0.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-chloroethoxy)ethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15496145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).