5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione

C17H20BrNO2 — CID 79429863

IUPAC5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
SMILESCC1CCC2(CC1)CC(=O)NC(=O)C2c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2/c1-11-6-8-17(9-7-11)10-14(20)19-16(21)15(17)12-2-4-13(18)5-3-12/h2-5,11,15H,6-10H2,1H3,(H,19,20,21)
InChIKeySYJXXSYHVNUSQP-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.78
Rot. Bonds1

About 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione

5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione (PubChem CID 79429863) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
PubChem CID79429863
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
SMILESCC1CCC2(CC1)CC(=O)NC(=O)C2c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2/c1-11-6-8-17(9-7-11)10-14(20)19-16(21)15(17)12-2-4-13(18)5-3-12/h2-5,11,15H,6-10H2,1H3,(H,19,20,21)
InChIKeySYJXXSYHVNUSQP-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione (CID 79429863) is 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione is CC1CCC2(CC1)CC(=O)NC(=O)C2c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione?
The InChIKey is SYJXXSYHVNUSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11-6-8-17(9-7-11)10-14(20)19-16(21)15(17)12-2-4-13(18)5-3-12/h2-5,11,15H,6-10H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione?
5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione has a molecular weight of 350.26 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 79429863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).