1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C9H10ClN3O5 — CID 86255042

IUPAC1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Cl)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C9H10ClN3O5/c10-13-8(15)11(1-5-3-17-5)7(14)12(9(13)16)2-6-4-18-6/h5-6H,1-4H2
InChIKeyPGOHJNLBAGFTEQ-UHFFFAOYSA-N
MW275.65 g/mol
LogP-2.03
Rot. Bonds4

About 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 86255042) has the molecular formula C9H10ClN3O5 and a molecular weight of 275.65 g/mol. Its IUPAC name is 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID86255042
Molecular FormulaC9H10ClN3O5
Molecular Weight275.65 g/mol
Exact Mass275.03
IUPAC Name1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Cl)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C9H10ClN3O5/c10-13-8(15)11(1-5-3-17-5)7(14)12(9(13)16)2-6-4-18-6/h5-6H,1-4H2
InChIKeyPGOHJNLBAGFTEQ-UHFFFAOYSA-N
XLogP-2.03
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 86255042) is 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(Cl)c(=O)n(CC2CO2)c(=O)n1CC1CO1.
What is the InChIKey of 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PGOHJNLBAGFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O5/c10-13-8(15)11(1-5-3-17-5)7(14)12(9(13)16)2-6-4-18-6/h5-6H,1-4H2.
What are the key properties of 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 275.65 g/mol, XLogP of -2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 86255042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).