5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione

C6H7BrN2O3 — CID 12734022

IUPAC5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(C)(Br)C1=O
InChIInChI=1S/C6H7BrN2O3/c1-6(7)3(10)8-5(12)9(2)4(6)11/h1-2H3,(H,8,10,12)
InChIKeyOZLFSEZHQXHTRR-UHFFFAOYSA-N
MW235.04 g/mol
LogP-0.15
Rot. Bonds

About 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione

5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 12734022) has the molecular formula C6H7BrN2O3 and a molecular weight of 235.04 g/mol. Its IUPAC name is 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID12734022
Molecular FormulaC6H7BrN2O3
Molecular Weight235.04 g/mol
Exact Mass233.96
IUPAC Name5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(C)(Br)C1=O
InChIInChI=1S/C6H7BrN2O3/c1-6(7)3(10)8-5(12)9(2)4(6)11/h1-2H3,(H,8,10,12)
InChIKeyOZLFSEZHQXHTRR-UHFFFAOYSA-N
XLogP-0.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 12734022) is 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)C(C)(Br)C1=O.
What is the InChIKey of 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OZLFSEZHQXHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O3/c1-6(7)3(10)8-5(12)9(2)4(6)11/h1-2H3,(H,8,10,12).
What are the key properties of 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione?
5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 235.04 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12734022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).