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

C13H17ClN2 — CID 142421909

IUPAC3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)C1C2CN(c3ccc(Cl)nc3)CC21
InChIInChI=1S/C13H17ClN2/c1-8(2)13-10-6-16(7-11(10)13)9-3-4-12(14)15-5-9/h3-5,8,10-11,13H,6-7H2,1-2H3
InChIKeyJNKYIURWLMMQIZ-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.07
Rot. Bonds2

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

3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 142421909) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID142421909
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)C1C2CN(c3ccc(Cl)nc3)CC21
InChIInChI=1S/C13H17ClN2/c1-8(2)13-10-6-16(7-11(10)13)9-3-4-12(14)15-5-9/h3-5,8,10-11,13H,6-7H2,1-2H3
InChIKeyJNKYIURWLMMQIZ-UHFFFAOYSA-N
XLogP3.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 142421909) is 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)C1C2CN(c3ccc(Cl)nc3)CC21.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is JNKYIURWLMMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-8(2)13-10-6-16(7-11(10)13)9-3-4-12(14)15-5-9/h3-5,8,10-11,13H,6-7H2,1-2H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane?
3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 236.75 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142421909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).