7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

C13H11BrN2O3 — CID 112598960

IUPAC7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1cc(N2C(=O)NC(=O)C3(CC3)C2=O)ccc1Br
InChIInChI=1S/C13H11BrN2O3/c1-7-6-8(2-3-9(7)14)16-11(18)13(4-5-13)10(17)15-12(16)19/h2-3,6H,4-5H2,1H3,(H,15,17,19)
InChIKeyVZLMLQPQINEOBL-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.12
Rot. Bonds1

About 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 112598960) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID112598960
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1cc(N2C(=O)NC(=O)C3(CC3)C2=O)ccc1Br
InChIInChI=1S/C13H11BrN2O3/c1-7-6-8(2-3-9(7)14)16-11(18)13(4-5-13)10(17)15-12(16)19/h2-3,6H,4-5H2,1H3,(H,15,17,19)
InChIKeyVZLMLQPQINEOBL-UHFFFAOYSA-N
XLogP2.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.12
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 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 112598960) is 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is Cc1cc(N2C(=O)NC(=O)C3(CC3)C2=O)ccc1Br.
What is the InChIKey of 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is VZLMLQPQINEOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-7-6-8(2-3-9(7)14)16-11(18)13(4-5-13)10(17)15-12(16)19/h2-3,6H,4-5H2,1H3,(H,15,17,19).
What are the key properties of 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 323.15 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 112598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).