8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone

C13H13BrN2O — CID 73168785

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone
SMILESO=C(c1cncc(Br)c1)N1C2C=CCC1CC2
InChIInChI=1S/C13H13BrN2O/c14-10-6-9(7-15-8-10)13(17)16-11-2-1-3-12(16)5-4-11/h1-2,6-8,11-12H,3-5H2
InChIKeyQKASHOVTMZYJQY-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.78
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone (PubChem CID 73168785) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone
PubChem CID73168785
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone
SMILESO=C(c1cncc(Br)c1)N1C2C=CCC1CC2
InChIInChI=1S/C13H13BrN2O/c14-10-6-9(7-15-8-10)13(17)16-11-2-1-3-12(16)5-4-11/h1-2,6-8,11-12H,3-5H2
InChIKeyQKASHOVTMZYJQY-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone (CID 73168785) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone is O=C(c1cncc(Br)c1)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone?
The InChIKey is QKASHOVTMZYJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-10-6-9(7-15-8-10)13(17)16-11-2-1-3-12(16)5-4-11/h1-2,6-8,11-12H,3-5H2.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone has a molecular weight of 293.16 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 73168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).