6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane

C12H14BrNO — CID 162742042

IUPAC6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane
SMILESBrc1ccc(N2CCC3(CC2)CO3)cc1
InChIInChI=1S/C12H14BrNO/c13-10-1-3-11(4-2-10)14-7-5-12(6-8-14)9-15-12/h1-4H,5-9H2
InChIKeyZACWCTOVTDQKLP-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.82
Rot. Bonds1

About 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane

6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane (PubChem CID 162742042) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane
PubChem CID162742042
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane
SMILESBrc1ccc(N2CCC3(CC2)CO3)cc1
InChIInChI=1S/C12H14BrNO/c13-10-1-3-11(4-2-10)14-7-5-12(6-8-14)9-15-12/h1-4H,5-9H2
InChIKeyZACWCTOVTDQKLP-UHFFFAOYSA-N
XLogP2.82
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane?
The IUPAC name of 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane (CID 162742042) is 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane?
The canonical SMILES for 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane is Brc1ccc(N2CCC3(CC2)CO3)cc1.
What is the InChIKey of 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane?
The InChIKey is ZACWCTOVTDQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-10-1-3-11(4-2-10)14-7-5-12(6-8-14)9-15-12/h1-4H,5-9H2.
What are the key properties of 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane?
6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane has a molecular weight of 268.15 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 162742042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).