5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C11H13ClN2O — CID 131186257

IUPAC5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCc1cccc(N2CC3CC2CO3)n1
InChIInChI=1S/C11H13ClN2O/c12-5-8-2-1-3-11(13-8)14-6-10-4-9(14)7-15-10/h1-3,9-10H,4-7H2
InChIKeyMYBMRIZWFGDAFG-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.80
Rot. Bonds2

About 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 131186257) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID131186257
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCc1cccc(N2CC3CC2CO3)n1
InChIInChI=1S/C11H13ClN2O/c12-5-8-2-1-3-11(13-8)14-6-10-4-9(14)7-15-10/h1-3,9-10H,4-7H2
InChIKeyMYBMRIZWFGDAFG-UHFFFAOYSA-N
XLogP1.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 131186257) is 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is ClCc1cccc(N2CC3CC2CO3)n1.
What is the InChIKey of 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MYBMRIZWFGDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-5-8-2-1-3-11(13-8)14-6-10-4-9(14)7-15-10/h1-3,9-10H,4-7H2.
What are the key properties of 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 224.69 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131186257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).