2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile

C21H20N2O2 — CID 126811160

IUPAC2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C21H20N2O2/c22-13-14-5-1-2-6-18(14)19-7-3-4-8-20(19)21(25)23-15-9-10-16(23)12-17(24)11-15/h1-8,15-17,24H,9-12H2
InChIKeyZSKMHDQNOWVJBC-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.35
Rot. Bonds2

About 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile

2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile (PubChem CID 126811160) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile
PubChem CID126811160
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C21H20N2O2/c22-13-14-5-1-2-6-18(14)19-7-3-4-8-20(19)21(25)23-15-9-10-16(23)12-17(24)11-15/h1-8,15-17,24H,9-12H2
InChIKeyZSKMHDQNOWVJBC-UHFFFAOYSA-N
XLogP3.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile (CID 126811160) is 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile?
The InChIKey is ZSKMHDQNOWVJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c22-13-14-5-1-2-6-18(14)19-7-3-4-8-20(19)21(25)23-15-9-10-16(23)12-17(24)11-15/h1-8,15-17,24H,9-12H2.
What are the key properties of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile?
2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 126811160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).