5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile

C14H15BrN2O — CID 114890689

IUPAC5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H15BrN2O/c15-10-1-4-14(9(5-10)8-16)17-11-2-3-12(17)7-13(18)6-11/h1,4-5,11-13,18H,2-3,6-7H2
InChIKeyKEKLTSQMSXHUCK-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.81
Rot. Bonds1

About 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile

5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile (PubChem CID 114890689) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile
PubChem CID114890689
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H15BrN2O/c15-10-1-4-14(9(5-10)8-16)17-11-2-3-12(17)7-13(18)6-11/h1,4-5,11-13,18H,2-3,6-7H2
InChIKeyKEKLTSQMSXHUCK-UHFFFAOYSA-N
XLogP2.81
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile (CID 114890689) is 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile is N#Cc1cc(Br)ccc1N1C2CCC1CC(O)C2.
What is the InChIKey of 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile?
The InChIKey is KEKLTSQMSXHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-10-1-4-14(9(5-10)8-16)17-11-2-3-12(17)7-13(18)6-11/h1,4-5,11-13,18H,2-3,6-7H2.
What are the key properties of 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile?
5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile has a molecular weight of 307.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile is sourced from PubChem (CID 114890689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).