6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate

C5H10BrN3O3 — CID 78292337

IUPAC6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate
SMILESCN1C(=O)NC(=O)C(Br)C1N.O
InChIInChI=1S/C5H8BrN3O2.H2O/c1-9-3(7)2(6)4(10)8-5(9)11;/h2-3H,7H2,1H3,(H,8,10,11);1H2
InChIKeyNQBIWRVKWROZRI-UHFFFAOYSA-N
MW240.06 g/mol
LogP-1.61
Rot. Bonds

About 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate

6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate (PubChem CID 78292337) has the molecular formula C5H10BrN3O3 and a molecular weight of 240.06 g/mol. Its IUPAC name is 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate.

Molecular Properties

Compound Name6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate
PubChem CID78292337
Molecular FormulaC5H10BrN3O3
Molecular Weight240.06 g/mol
Exact Mass238.99
IUPAC Name6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate
SMILESCN1C(=O)NC(=O)C(Br)C1N.O
InChIInChI=1S/C5H8BrN3O2.H2O/c1-9-3(7)2(6)4(10)8-5(9)11;/h2-3H,7H2,1H3,(H,8,10,11);1H2
InChIKeyNQBIWRVKWROZRI-UHFFFAOYSA-N
XLogP-1.61
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate?
The IUPAC name of 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate (CID 78292337) is 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate.
What is the SMILES notation for 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate?
The canonical SMILES for 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate is CN1C(=O)NC(=O)C(Br)C1N.O.
What is the InChIKey of 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate?
The InChIKey is NQBIWRVKWROZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O2.H2O/c1-9-3(7)2(6)4(10)8-5(9)11;/h2-3H,7H2,1H3,(H,8,10,11);1H2.
What are the key properties of 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate?
6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate has a molecular weight of 240.06 g/mol, XLogP of -1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-bromo-1-methyl-1,3-diazinane-2,4-dione;hydrate is sourced from PubChem (CID 78292337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).