5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile

C15H16BrN3 — CID 87915253

IUPAC5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Br
InChIInChI=1S/C15H16BrN3/c16-15-11(8-17)7-12(9-19-15)13-5-1-3-10-4-2-6-18-14(10)13/h5,7,9-10,14,18H,1-4,6H2/t10-,14+/m1/s1
InChIKeyIDIKKKAAAWKPJE-YGRLFVJLSA-N
MW318.22 g/mol
LogP3.26
Rot. Bonds1

About 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile

5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile (PubChem CID 87915253) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile
PubChem CID87915253
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Br
InChIInChI=1S/C15H16BrN3/c16-15-11(8-17)7-12(9-19-15)13-5-1-3-10-4-2-6-18-14(10)13/h5,7,9-10,14,18H,1-4,6H2/t10-,14+/m1/s1
InChIKeyIDIKKKAAAWKPJE-YGRLFVJLSA-N
XLogP3.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.26
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 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile?
The IUPAC name of 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile (CID 87915253) is 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile?
The canonical SMILES for 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile is N#Cc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Br.
What is the InChIKey of 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile?
The InChIKey is IDIKKKAAAWKPJE-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H16BrN3/c16-15-11(8-17)7-12(9-19-15)13-5-1-3-10-4-2-6-18-14(10)13/h5,7,9-10,14,18H,1-4,6H2/t10-,14+/m1/s1.
What are the key properties of 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile?
5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile has a molecular weight of 318.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile is sourced from PubChem (CID 87915253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).