9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione

C15H15BrN2O3 — CID 115948201

IUPAC9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-9-4-5-10(8-11(9)16)18-13(20)15(6-2-3-7-15)12(19)17-14(18)21/h4-5,8H,2-3,6-7H2,1H3,(H,17,19,21)
InChIKeySJMYDMWECZBBAC-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.90
Rot. Bonds1

About 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione

9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione (PubChem CID 115948201) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
PubChem CID115948201
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-9-4-5-10(8-11(9)16)18-13(20)15(6-2-3-7-15)12(19)17-14(18)21/h4-5,8H,2-3,6-7H2,1H3,(H,17,19,21)
InChIKeySJMYDMWECZBBAC-UHFFFAOYSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.90
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 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione (CID 115948201) is 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione is Cc1ccc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cc1Br.
What is the InChIKey of 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is SJMYDMWECZBBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-4-5-10(8-11(9)16)18-13(20)15(6-2-3-7-15)12(19)17-14(18)21/h4-5,8H,2-3,6-7H2,1H3,(H,17,19,21).
What are the key properties of 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 351.20 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 115948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).