1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione

C7H8Br2ClN3O3 — CID 3502850

IUPAC1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(Cl)(Br)C(Br)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H8Br2ClN3O3/c1-7(9,10)3(8)2-13-5(15)11-4(14)12-6(13)16/h3H,2H2,1H3,(H2,11,12,14,15,16)
InChIKeyBYJCJXXTLCCIAM-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.34
Rot. Bonds3

About 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione

1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 3502850) has the molecular formula C7H8Br2ClN3O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID3502850
Molecular FormulaC7H8Br2ClN3O3
Molecular Weight377.42 g/mol
Exact Mass374.86
IUPAC Name1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(Cl)(Br)C(Br)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H8Br2ClN3O3/c1-7(9,10)3(8)2-13-5(15)11-4(14)12-6(13)16/h3H,2H2,1H3,(H2,11,12,14,15,16)
InChIKeyBYJCJXXTLCCIAM-UHFFFAOYSA-N
XLogP0.34
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 19079997
2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide
CID 141377585
1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)
CID 68974660
1-(2-hydroxyprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 70483409
6-chloro-5-propan-2-yl-3-(2,3,3-trimethylbutyl)-1H-pyrimidine-2,4-dione
CID 113404299
1-(4-hydroxy-2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
CID 118650572
1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
CID 172765496
[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate
CID 57158422
1-but-3-enyl-1,3,5-triazinane-2,4,6-trione
CID 59348432
1-(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 129018312
1-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 118212121
2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
CID 71019088

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione (CID 3502850) is 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione is CC(Cl)(Br)C(Br)Cn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BYJCJXXTLCCIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2ClN3O3/c1-7(9,10)3(8)2-13-5(15)11-4(14)12-6(13)16/h3H,2H2,1H3,(H2,11,12,14,15,16).
What are the key properties of 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione?
1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 377.42 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 3502850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).