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

C14H15BrN2O3 — CID 115946331

IUPAC1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C14H15BrN2O3/c1-3-4-10-12(18)16-14(20)17(13(10)19)9-5-6-11(15)8(2)7-9/h5-7,10H,3-4H2,1-2H3,(H,16,18,20)
InChIKeyIMPZINJVOFAHSM-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.76
Rot. Bonds3

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

1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 115946331) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID115946331
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C14H15BrN2O3/c1-3-4-10-12(18)16-14(20)17(13(10)19)9-5-6-11(15)8(2)7-9/h5-7,10H,3-4H2,1-2H3,(H,16,18,20)
InChIKeyIMPZINJVOFAHSM-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.76
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-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 115946331) is 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IMPZINJVOFAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-4-10-12(18)16-14(20)17(13(10)19)9-5-6-11(15)8(2)7-9/h5-7,10H,3-4H2,1-2H3,(H,16,18,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 339.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).