1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione

C11H9BrN2O3 — CID 1345801

IUPAC1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C11H9BrN2O3/c1-6-4-7(12)2-3-8(6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyYLFSDVUIMRKSBD-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.73
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione

1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1345801) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1345801
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C11H9BrN2O3/c1-6-4-7(12)2-3-8(6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyYLFSDVUIMRKSBD-UHFFFAOYSA-N
XLogP1.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 1345801) is 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YLFSDVUIMRKSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-6-4-7(12)2-3-8(6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17).
What are the key properties of 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 297.11 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1345801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).