5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C12H15BrN2O — CID 168939248

IUPAC5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(Br)ccc1CN1CC2CC1CO2
InChIInChI=1S/C12H15BrN2O/c1-8-9(2-3-12(13)14-8)5-15-6-11-4-10(15)7-16-11/h2-3,10-11H,4-7H2,1H3
InChIKeyUQQAGGXXSWZIGI-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.13
Rot. Bonds2

About 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 168939248) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID168939248
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(Br)ccc1CN1CC2CC1CO2
InChIInChI=1S/C12H15BrN2O/c1-8-9(2-3-12(13)14-8)5-15-6-11-4-10(15)7-16-11/h2-3,10-11H,4-7H2,1H3
InChIKeyUQQAGGXXSWZIGI-UHFFFAOYSA-N
XLogP2.13
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 168939248) is 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1nc(Br)ccc1CN1CC2CC1CO2.
What is the InChIKey of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UQQAGGXXSWZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-9(2-3-12(13)14-8)5-15-6-11-4-10(15)7-16-11/h2-3,10-11H,4-7H2,1H3.
What are the key properties of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 283.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 168939248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).