5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione

C5H6BrN3O2 — CID 140537497

IUPAC5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\NC(=O)N(C)C(=O)C1Br
InChIInChI=1S/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h2H,1H3,(H2,7,8,11)
InChIKeyZBDFHHDDRYTHID-UHFFFAOYSA-N
MW220.03 g/mol
LogP-0.09
Rot. Bonds

About 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione

5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione (PubChem CID 140537497) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione
PubChem CID140537497
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\NC(=O)N(C)C(=O)C1Br
InChIInChI=1S/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h2H,1H3,(H2,7,8,11)
InChIKeyZBDFHHDDRYTHID-UHFFFAOYSA-N
XLogP-0.09
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione (CID 140537497) is 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione is [H]/N=C1\NC(=O)N(C)C(=O)C1Br.
What is the InChIKey of 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione?
The InChIKey is ZBDFHHDDRYTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h2H,1H3,(H2,7,8,11).
What are the key properties of 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione?
5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione has a molecular weight of 220.03 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-imino-3-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 140537497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).