1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione

C12H18Br3N3O3 — CID 18373663

IUPAC1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCBr)c(=O)n(CCCBr)c(=O)n1CCCBr
InChIInChI=1S/C12H18Br3N3O3/c13-4-1-7-16-10(19)17(8-2-5-14)12(21)18(11(16)20)9-3-6-15/h1-9H2
InChIKeyDRWYCOWMVGPQPM-UHFFFAOYSA-N
MW492.01 g/mol
LogP1.53
Rot. Bonds9

About 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18373663) has the molecular formula C12H18Br3N3O3 and a molecular weight of 492.01 g/mol. Its IUPAC name is 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18373663
Molecular FormulaC12H18Br3N3O3
Molecular Weight492.01 g/mol
Exact Mass488.89
IUPAC Name1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCBr)c(=O)n(CCCBr)c(=O)n1CCCBr
InChIInChI=1S/C12H18Br3N3O3/c13-4-1-7-16-10(19)17(8-2-5-14)12(21)18(11(16)20)9-3-6-15/h1-9H2
InChIKeyDRWYCOWMVGPQPM-UHFFFAOYSA-N
XLogP1.53
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione (CID 18373663) is 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCBr)c(=O)n(CCCBr)c(=O)n1CCCBr.
What is the InChIKey of 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DRWYCOWMVGPQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br3N3O3/c13-4-1-7-16-10(19)17(8-2-5-14)12(21)18(11(16)20)9-3-6-15/h1-9H2.
What are the key properties of 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 492.01 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18373663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).