3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane

C11H13ClN2O — CID 53236401

IUPAC3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane
SMILESClc1ccc(OCC2CC3CC3N2)cn1
InChIInChI=1S/C11H13ClN2O/c12-11-2-1-9(5-13-11)15-6-8-3-7-4-10(7)14-8/h1-2,5,7-8,10,14H,3-4,6H2
InChIKeyPYSCVJMLJRHJGJ-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.86
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane

3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane (PubChem CID 53236401) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane
PubChem CID53236401
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane
SMILESClc1ccc(OCC2CC3CC3N2)cn1
InChIInChI=1S/C11H13ClN2O/c12-11-2-1-9(5-13-11)15-6-8-3-7-4-10(7)14-8/h1-2,5,7-8,10,14H,3-4,6H2
InChIKeyPYSCVJMLJRHJGJ-UHFFFAOYSA-N
XLogP1.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane (CID 53236401) is 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane is Clc1ccc(OCC2CC3CC3N2)cn1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is PYSCVJMLJRHJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-11-2-1-9(5-13-11)15-6-8-3-7-4-10(7)14-8/h1-2,5,7-8,10,14H,3-4,6H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 224.69 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 53236401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).