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

C9H12BrN3O3 — CID 7223693

IUPAC5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCBr)C(=O)N(C)C1=O
InChIInChI=1S/C9H12BrN3O3/c1-12-7(14)6(5-11-4-3-10)8(15)13(2)9(12)16/h5-6H,3-4H2,1-2H3/b11-5+
InChIKeyYGWHFJIMGVCYDF-VZUCSPMQSA-N
MW290.12 g/mol
LogP0.12
Rot. Bonds3

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

5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7223693) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7223693
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCBr)C(=O)N(C)C1=O
InChIInChI=1S/C9H12BrN3O3/c1-12-7(14)6(5-11-4-3-10)8(15)13(2)9(12)16/h5-6H,3-4H2,1-2H3/b11-5+
InChIKeyYGWHFJIMGVCYDF-VZUCSPMQSA-N
XLogP0.12
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.12
H-Bond Donors ≤ 50
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

1,3-dimethyl-5-[(E)-5H-tetrazol-5-yliminomethyl]-1,3-diazinane-2,4,6-trione
CID 76328269
1,3-dimethyl-5-(5H-tetrazol-5-yliminomethyl)-1,3-diazinane-2,4,6-trione
CID 172024333
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
5-(2-Bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6999381
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
5-(Hexyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029622
5-(Cyclopropyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7313217
5-[2-(Diethylamino)ethyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7367958
5-[2-(Dimethylamino)ethyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7367994
5-[3-(Dimethylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7368085
5-(Ethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7410880

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7223693) is 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CCBr)C(=O)N(C)C1=O.
What is the InChIKey of 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YGWHFJIMGVCYDF-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-12-7(14)6(5-11-4-3-10)8(15)13(2)9(12)16/h5-6H,3-4H2,1-2H3/b11-5+.
What are the key properties of 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 290.12 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7223693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).