2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile

C12H12ClN3 — CID 83073978

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CC3CCC2C3)c1
InChIInChI=1S/C12H12ClN3/c13-11-4-9(6-14)5-12(15-11)16-7-8-1-2-10(16)3-8/h4-5,8,10H,1-3,7H2
InChIKeyOTBIHYSVFOFAPR-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.60
Rot. Bonds1

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile

2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile (PubChem CID 83073978) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile
PubChem CID83073978
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CC3CCC2C3)c1
InChIInChI=1S/C12H12ClN3/c13-11-4-9(6-14)5-12(15-11)16-7-8-1-2-10(16)3-8/h4-5,8,10H,1-3,7H2
InChIKeyOTBIHYSVFOFAPR-UHFFFAOYSA-N
XLogP2.60
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile (CID 83073978) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile is N#Cc1cc(Cl)nc(N2CC3CCC2C3)c1.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile?
The InChIKey is OTBIHYSVFOFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-11-4-9(6-14)5-12(15-11)16-7-8-1-2-10(16)3-8/h4-5,8,10H,1-3,7H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile is sourced from PubChem (CID 83073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).