2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

C14H15ClN2O — CID 44550719

IUPAC2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)C3)cc1Cl
InChIInChI=1S/C14H15ClN2O/c15-14-7-12(2-1-9(14)8-16)17-10-3-4-11(17)6-13(18)5-10/h1-2,7,10-11,13,18H,3-6H2/t10-,11+,13?
InChIKeyBHWQQOLNTHEQMF-QYJAPNMZSA-N
MW262.74 g/mol
LogP2.70
Rot. Bonds1

About 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (PubChem CID 44550719) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
PubChem CID44550719
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)C3)cc1Cl
InChIInChI=1S/C14H15ClN2O/c15-14-7-12(2-1-9(14)8-16)17-10-3-4-11(17)6-13(18)5-10/h1-2,7,10-11,13,18H,3-6H2/t10-,11+,13?
InChIKeyBHWQQOLNTHEQMF-QYJAPNMZSA-N
XLogP2.70
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (CID 44550719) is 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is N#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)C3)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The InChIKey is BHWQQOLNTHEQMF-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H15ClN2O/c15-14-7-12(2-1-9(14)8-16)17-10-3-4-11(17)6-13(18)5-10/h1-2,7,10-11,13,18H,3-6H2/t10-,11+,13?.
What are the key properties of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile has a molecular weight of 262.74 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is sourced from PubChem (CID 44550719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).