2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride

C15H19ClN2 — CID 18602166

IUPAC2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H]1CC[C@H]2CCCCN21
InChIInChI=1S/C15H18N2.ClH/c16-11-12-5-1-2-7-14(12)15-9-8-13-6-3-4-10-17(13)15;/h1-2,5,7,13,15H,3-4,6,8-10H2;1H/t13-,15-;/m1./s1
InChIKeyXFPUVQNESBDUBF-SWYZXDRTSA-N
MW262.78 g/mol
LogP3.67
Rot. Bonds1

About 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride

2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride (PubChem CID 18602166) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride
PubChem CID18602166
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H]1CC[C@H]2CCCCN21
InChIInChI=1S/C15H18N2.ClH/c16-11-12-5-1-2-7-14(12)15-9-8-13-6-3-4-10-17(13)15;/h1-2,5,7,13,15H,3-4,6,8-10H2;1H/t13-,15-;/m1./s1
InChIKeyXFPUVQNESBDUBF-SWYZXDRTSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride (CID 18602166) is 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1[C@H]1CC[C@H]2CCCCN21.
What is the InChIKey of 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride?
The InChIKey is XFPUVQNESBDUBF-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H18N2.ClH/c16-11-12-5-1-2-7-14(12)15-9-8-13-6-3-4-10-17(13)15;/h1-2,5,7,13,15H,3-4,6,8-10H2;1H/t13-,15-;/m1./s1.
What are the key properties of 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride?
2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 18602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).