5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione

C7H8BrN3O3 — CID 6999381

IUPAC5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCBr)C(=O)N1
InChIInChI=1S/C7H8BrN3O3/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyGBEJDDMKFHVPIT-YCRREMRBSA-N
MW262.06 g/mol
LogP-0.57
Rot. Bonds3

About 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6999381) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6999381
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCBr)C(=O)N1
InChIInChI=1S/C7H8BrN3O3/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyGBEJDDMKFHVPIT-YCRREMRBSA-N
XLogP-0.57
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(iminomethyl)-
CID 7426990
5-(Methyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 122496393
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620
5-(Cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048930
5-(2-Bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113711
5-(2-Bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7223693
5-(2-Methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7278514
2-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]acetamide
CID 8003194

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 6999381) is 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CCBr)C(=O)N1.
What is the InChIKey of 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GBEJDDMKFHVPIT-YCRREMRBSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+.
What are the key properties of 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 262.06 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6999381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).