8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione

C13H18BrNO3 — CID 15068019

IUPAC8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione
SMILESO=C1CCC2(C1)CC(=O)N(CCCCBr)C(=O)C2
InChIInChI=1S/C13H18BrNO3/c14-5-1-2-6-15-11(17)8-13(9-12(15)18)4-3-10(16)7-13/h1-9H2
InChIKeyXABDFCAOPKTBAZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.05
Rot. Bonds4

About 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione

8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione (PubChem CID 15068019) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione.

Molecular Properties

Compound Name8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione
PubChem CID15068019
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione
SMILESO=C1CCC2(C1)CC(=O)N(CCCCBr)C(=O)C2
InChIInChI=1S/C13H18BrNO3/c14-5-1-2-6-15-11(17)8-13(9-12(15)18)4-3-10(16)7-13/h1-9H2
InChIKeyXABDFCAOPKTBAZ-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione?
The IUPAC name of 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione (CID 15068019) is 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione.
What is the SMILES notation for 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione?
The canonical SMILES for 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione is O=C1CCC2(C1)CC(=O)N(CCCCBr)C(=O)C2.
What is the InChIKey of 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione?
The InChIKey is XABDFCAOPKTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c14-5-1-2-6-15-11(17)8-13(9-12(15)18)4-3-10(16)7-13/h1-9H2.
What are the key properties of 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione?
8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione has a molecular weight of 316.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromobutyl)-8-azaspiro[4.5]decane-3,7,9-trione is sourced from PubChem (CID 15068019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).