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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Related Compounds

3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 141075594
2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 154985196
2-chloro-5-pyrrolidin-1-ylpyridine
CID 82225005
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
2-chloro-5-(2,5-dimethylpyrrol-1-yl)pyridine
CID 10965684
2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol
CID 135258457
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 152534744

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).