7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C14H14BrN3O3 — CID 79012195

IUPAC7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(Br)cc1C(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C14H14BrN3O3/c1-8-2-3-9(15)6-10(8)11(19)18-5-4-14(7-18)12(20)16-13(21)17-14/h2-3,6H,4-5,7H2,1H3,(H2,16,17,20,21)
InChIKeyHGYKFTVHURSCAL-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.18
Rot. Bonds1

About 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 79012195) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID79012195
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(Br)cc1C(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C14H14BrN3O3/c1-8-2-3-9(15)6-10(8)11(19)18-5-4-14(7-18)12(20)16-13(21)17-14/h2-3,6H,4-5,7H2,1H3,(H2,16,17,20,21)
InChIKeyHGYKFTVHURSCAL-UHFFFAOYSA-N
XLogP1.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3'-[2-(4-Bromophenyl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 16350198
5-(4-Bromo-2-fluorophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155529560
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155550893
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-ethylimidazolidine-2,4-dione
CID 155564447
2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclohexyl-N-methylacetamide
CID 3327844
2-[(4-Bromo-2-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 9978491
7-Benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996098
5-(4-Bromophenyl)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]imidazolidine-2,4-dione
CID 117640931
5-(3-Bromophenyl)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]imidazolidine-2,4-dione
CID 118150231
3-(5-Bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 69049011
3-(6-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146141784
2-(4-(3-Bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2-(cyclohex-1-en-1-yl)ethyl)acetamide
CID 4800196

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 79012195) is 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1ccc(Br)cc1C(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HGYKFTVHURSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8-2-3-9(15)6-10(8)11(19)18-5-4-14(7-18)12(20)16-13(21)17-14/h2-3,6H,4-5,7H2,1H3,(H2,16,17,20,21).
What are the key properties of 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 352.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 79012195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).