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

C11H9BrN2O4 — CID 112598045

IUPAC1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)CC(=O)NC2=O)cc1Br
InChIInChI=1S/C11H9BrN2O4/c1-18-8-3-2-6(4-7(8)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyAYOCNOZDYNDHDV-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.43
Rot. Bonds2

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

1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598045) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID112598045
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)CC(=O)NC2=O)cc1Br
InChIInChI=1S/C11H9BrN2O4/c1-18-8-3-2-6(4-7(8)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyAYOCNOZDYNDHDV-UHFFFAOYSA-N
XLogP1.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380841
1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79777179
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
1-(2-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 112597653
1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 112598115
4-(3-bromo-4-methoxyphenyl)piperidine-2,6-dione
CID 63156689
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 112597689
1-(3-amino-4-methoxyphenyl)piperidine-2,6-dione
CID 61351313
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 112598045) is 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)CC(=O)NC2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AYOCNOZDYNDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-18-8-3-2-6(4-7(8)12)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-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 313.11 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).