8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

C12H15BrN2O2 — CID 67246417

IUPAC8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESBrc1cccnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H15BrN2O2/c13-10-2-1-5-14-11(10)15-6-3-12(4-7-15)16-8-9-17-12/h1-2,5H,3-4,6-9H2
InChIKeyAGXOERKXJBKEDI-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.19
Rot. Bonds1

About 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 67246417) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID67246417
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESBrc1cccnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H15BrN2O2/c13-10-2-1-5-14-11(10)15-6-3-12(4-7-15)16-8-9-17-12/h1-2,5H,3-4,6-9H2
InChIKeyAGXOERKXJBKEDI-UHFFFAOYSA-N
XLogP2.19
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 67246417) is 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is Brc1cccnc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is AGXOERKXJBKEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-2-1-5-14-11(10)15-6-3-12(4-7-15)16-8-9-17-12/h1-2,5H,3-4,6-9H2.
What are the key properties of 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 299.17 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 67246417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).