3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C13H14Br2N2O — CID 123275274

IUPAC3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(c3ccc(Br)cc3)CC2)ON1
InChIInChI=1S/C13H14Br2N2O/c14-10-1-3-11(4-2-10)17-7-5-13(6-8-17)9-12(15)16-18-13/h1-4,9,16H,5-8H2
InChIKeyJSLHBTCAJMRVDS-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.56
Rot. Bonds1

About 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 123275274) has the molecular formula C13H14Br2N2O and a molecular weight of 374.08 g/mol. Its IUPAC name is 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID123275274
Molecular FormulaC13H14Br2N2O
Molecular Weight374.08 g/mol
Exact Mass371.95
IUPAC Name3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(c3ccc(Br)cc3)CC2)ON1
InChIInChI=1S/C13H14Br2N2O/c14-10-1-3-11(4-2-10)17-7-5-13(6-8-17)9-12(15)16-18-13/h1-4,9,16H,5-8H2
InChIKeyJSLHBTCAJMRVDS-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 123275274) is 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is BrC1=CC2(CCN(c3ccc(Br)cc3)CC2)ON1.
What is the InChIKey of 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is JSLHBTCAJMRVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O/c14-10-1-3-11(4-2-10)17-7-5-13(6-8-17)9-12(15)16-18-13/h1-4,9,16H,5-8H2.
What are the key properties of 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 374.08 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(4-bromophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 123275274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).