1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione

C13H13BrN2O3 — CID 112598679

IUPAC1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O3/c1-2-3-10-11(17)15-13(19)16(12(10)18)9-6-4-8(14)5-7-9/h4-7,10H,2-3H2,1H3,(H,15,17,19)
InChIKeyTXGYPFGNYFBUJJ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.45
Rot. Bonds3

About 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 112598679) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID112598679
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O3/c1-2-3-10-11(17)15-13(19)16(12(10)18)9-6-4-8(14)5-7-9/h4-7,10H,2-3H2,1H3,(H,15,17,19)
InChIKeyTXGYPFGNYFBUJJ-UHFFFAOYSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.45
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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Related Compounds

1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946331
1-(3,4-dimethylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945885
1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945757
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 107371233
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
1-(2-ethyl-6-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946102
1-(3-chloro-2-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946218
1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 107647379
1-(3-fluoro-2-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115947086
1-(4-bromophenyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 64962386
(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1256748

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 112598679) is 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TXGYPFGNYFBUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-3-10-11(17)15-13(19)16(12(10)18)9-6-4-8(14)5-7-9/h4-7,10H,2-3H2,1H3,(H,15,17,19).
What are the key properties of 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 325.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).