4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane

C13H17ClN2O — CID 53237298

IUPAC4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane
SMILESCN1CC(CCOc2cncc(Cl)c2)C2CC21
InChIInChI=1S/C13H17ClN2O/c1-16-8-9(12-5-13(12)16)2-3-17-11-4-10(14)6-15-7-11/h4,6-7,9,12-13H,2-3,5,8H2,1H3
InChIKeyVXCHJWIDSYJIQM-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.45
Rot. Bonds4

About 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane

4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 53237298) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID53237298
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane
SMILESCN1CC(CCOc2cncc(Cl)c2)C2CC21
InChIInChI=1S/C13H17ClN2O/c1-16-8-9(12-5-13(12)16)2-3-17-11-4-10(14)6-15-7-11/h4,6-7,9,12-13H,2-3,5,8H2,1H3
InChIKeyVXCHJWIDSYJIQM-UHFFFAOYSA-N
XLogP2.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane (CID 53237298) is 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane is CN1CC(CCOc2cncc(Cl)c2)C2CC21.
What is the InChIKey of 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is VXCHJWIDSYJIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-16-8-9(12-5-13(12)16)2-3-17-11-4-10(14)6-15-7-11/h4,6-7,9,12-13H,2-3,5,8H2,1H3.
What are the key properties of 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane?
4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 252.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-2-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 53237298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).