8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C14H13BrN2O3 — CID 115948202

IUPAC8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(CCC3)C2=O)cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-3-4-9(7-10(8)15)17-12(19)14(5-2-6-14)11(18)16-13(17)20/h3-4,7H,2,5-6H2,1H3,(H,16,18,20)
InChIKeyHCWCRAWKLFGWEF-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.51
Rot. Bonds1

About 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115948202) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115948202
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(CCC3)C2=O)cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-3-4-9(7-10(8)15)17-12(19)14(5-2-6-14)11(18)16-13(17)20/h3-4,7H,2,5-6H2,1H3,(H,16,18,20)
InChIKeyHCWCRAWKLFGWEF-UHFFFAOYSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.51
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

9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115948201
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
8-(3-bromo-4-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948707
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598960
7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 104782111
8-phenyl-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598541
8-(3-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598235
8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115946109
9-(3-bromo-5-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 107581180
9-(6-methyl-3-pyridinyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115948843
9-(3-chlorophenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115945669
8-(2,4,6-tribromophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115946615

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115948202) is 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is Cc1ccc(N2C(=O)NC(=O)C3(CCC3)C2=O)cc1Br.
What is the InChIKey of 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is HCWCRAWKLFGWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-3-4-9(7-10(8)15)17-12(19)14(5-2-6-14)11(18)16-13(17)20/h3-4,7H,2,5-6H2,1H3,(H,16,18,20).
What are the key properties of 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 337.17 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115948202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).