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

C12H17N3O6 — CID 58435316

IUPAC1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCO)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H17N3O6/c16-3-1-2-13-10(17)14(4-8-6-20-8)12(19)15(11(13)18)5-9-7-21-9/h8-9,16H,1-7H2
InChIKeyNICCPBBHUUAJHZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP-2.65
Rot. Bonds7

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

1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 58435316) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID58435316
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCO)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H17N3O6/c16-3-1-2-13-10(17)14(4-8-6-20-8)12(19)15(11(13)18)5-9-7-21-9/h8-9,16H,1-7H2
InChIKeyNICCPBBHUUAJHZ-UHFFFAOYSA-N
XLogP-2.65
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 58435316) is 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCO)c(=O)n(CC2CO2)c(=O)n1CC1CO1.
What is the InChIKey of 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NICCPBBHUUAJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c16-3-1-2-13-10(17)14(4-8-6-20-8)12(19)15(11(13)18)5-9-7-21-9/h8-9,16H,1-7H2.
What are the key properties of 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 299.28 g/mol, XLogP of -2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).