1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C9H14ClN3O5 — CID 791584

IUPAC1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCCl)c(=O)n1CCO
InChIInChI=1S/C9H14ClN3O5/c10-1-2-11-7(16)12(3-5-14)9(18)13(4-6-15)8(11)17/h14-15H,1-6H2
InChIKeyLVMJWTGULMJVFC-UHFFFAOYSA-N
MW279.68 g/mol
LogP-2.60
Rot. Bonds6

About 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 791584) has the molecular formula C9H14ClN3O5 and a molecular weight of 279.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID791584
Molecular FormulaC9H14ClN3O5
Molecular Weight279.68 g/mol
Exact Mass279.06
IUPAC Name1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCCl)c(=O)n1CCO
InChIInChI=1S/C9H14ClN3O5/c10-1-2-11-7(16)12(3-5-14)9(18)13(4-6-15)8(11)17/h14-15H,1-6H2
InChIKeyLVMJWTGULMJVFC-UHFFFAOYSA-N
XLogP-2.60
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 791584) is 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCO)c(=O)n(CCCl)c(=O)n1CCO.
What is the InChIKey of 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LVMJWTGULMJVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O5/c10-1-2-11-7(16)12(3-5-14)9(18)13(4-6-15)8(11)17/h14-15H,1-6H2.
What are the key properties of 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 279.68 g/mol, XLogP of -2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 791584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).