1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

C13H12BrClN2O3 — CID 115947982

IUPAC1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC(C)C1C(=O)NC(=O)N(c2cc(Br)ccc2Cl)C1=O
InChIInChI=1S/C13H12BrClN2O3/c1-6(2)10-11(18)16-13(20)17(12(10)19)9-5-7(14)3-4-8(9)15/h3-6,10H,1-2H3,(H,16,18,20)
InChIKeyJVVKBMOJPJRKFD-UHFFFAOYSA-N
MW359.61 g/mol
LogP2.96
Rot. Bonds2

About 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 115947982) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID115947982
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Name1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC(C)C1C(=O)NC(=O)N(c2cc(Br)ccc2Cl)C1=O
InChIInChI=1S/C13H12BrClN2O3/c1-6(2)10-11(18)16-13(20)17(12(10)19)9-5-7(14)3-4-8(9)15/h3-6,10H,1-2H3,(H,16,18,20)
InChIKeyJVVKBMOJPJRKFD-UHFFFAOYSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 115947982) is 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is CC(C)C1C(=O)NC(=O)N(c2cc(Br)ccc2Cl)C1=O.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is JVVKBMOJPJRKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c1-6(2)10-11(18)16-13(20)17(12(10)19)9-5-7(14)3-4-8(9)15/h3-6,10H,1-2H3,(H,16,18,20).
What are the key properties of 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 359.61 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115947982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).