8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione

C13H18BrNO2 — CID 15068035

IUPAC8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione
SMILESO=C1CC2(CC=CC2)CC(=O)N1CCCCBr
InChIInChI=1S/C13H18BrNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-2H,3-10H2
InChIKeyCOFITHXUMFULOY-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.65
Rot. Bonds4

About 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione

8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione (PubChem CID 15068035) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione.

Molecular Properties

Compound Name8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione
PubChem CID15068035
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione
SMILESO=C1CC2(CC=CC2)CC(=O)N1CCCCBr
InChIInChI=1S/C13H18BrNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-2H,3-10H2
InChIKeyCOFITHXUMFULOY-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione?
The IUPAC name of 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione (CID 15068035) is 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione.
What is the SMILES notation for 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione?
The canonical SMILES for 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione is O=C1CC2(CC=CC2)CC(=O)N1CCCCBr.
What is the InChIKey of 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione?
The InChIKey is COFITHXUMFULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-2H,3-10H2.
What are the key properties of 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione?
8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione has a molecular weight of 300.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione is sourced from PubChem (CID 15068035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).