1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C17H18BrN3O4 — CID 55378562

IUPAC1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCOc2cccc(Br)c2)c1=O
InChIInChI=1S/C17H18BrN3O4/c1-3-8-19-15(22)20(9-4-2)17(24)21(16(19)23)10-11-25-14-7-5-6-13(18)12-14/h3-7,12H,1-2,8-11H2
InChIKeyRRJJSXACWQDYOE-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.39
Rot. Bonds8

About 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 55378562) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID55378562
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCOc2cccc(Br)c2)c1=O
InChIInChI=1S/C17H18BrN3O4/c1-3-8-19-15(22)20(9-4-2)17(24)21(16(19)23)10-11-25-14-7-5-6-13(18)12-14/h3-7,12H,1-2,8-11H2
InChIKeyRRJJSXACWQDYOE-UHFFFAOYSA-N
XLogP1.39
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805030
4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
CID 32828588
1-[2-(3-bromophenoxy)ethyl]-6-methylpyridin-2-one
CID 54970700
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
1-bromo-3-hex-5-enoxybenzene
CID 146004224
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
3-(3-bromophenoxy)propyl-prop-2-enylazanium
CID 2299596
1-[2-(3-bromophenoxy)ethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7823968
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
3-amino-5-bromo-1-[2-(3-bromophenoxy)ethyl]pyridin-4-one
CID 103961936
7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 4808156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 55378562) is 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCOc2cccc(Br)c2)c1=O.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RRJJSXACWQDYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-3-8-19-15(22)20(9-4-2)17(24)21(16(19)23)10-11-25-14-7-5-6-13(18)12-14/h3-7,12H,1-2,8-11H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 408.25 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 55378562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).