ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile

C15H20N2O — CID 144513145

IUPACethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile
SMILESCC.N#Cc1ccc(N2CC3CC(O)C2C3)cc1
InChIInChI=1S/C13H14N2O.C2H6/c14-7-9-1-3-11(4-2-9)15-8-10-5-12(15)13(16)6-10;1-2/h1-4,10,12-13,16H,5-6,8H2;1-2H3
InChIKeyUABWNOQPDKNGAV-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.54
Rot. Bonds1

About ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile

ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile (PubChem CID 144513145) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile
PubChem CID144513145
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Nameethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile
SMILESCC.N#Cc1ccc(N2CC3CC(O)C2C3)cc1
InChIInChI=1S/C13H14N2O.C2H6/c14-7-9-1-3-11(4-2-9)15-8-10-5-12(15)13(16)6-10;1-2/h1-4,10,12-13,16H,5-6,8H2;1-2H3
InChIKeyUABWNOQPDKNGAV-UHFFFAOYSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile?
The IUPAC name of ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile (CID 144513145) is ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile.
What is the SMILES notation for ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile?
The canonical SMILES for ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile is CC.N#Cc1ccc(N2CC3CC(O)C2C3)cc1.
What is the InChIKey of ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile?
The InChIKey is UABWNOQPDKNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C2H6/c14-7-9-1-3-11(4-2-9)15-8-10-5-12(15)13(16)6-10;1-2/h1-4,10,12-13,16H,5-6,8H2;1-2H3.
What are the key properties of ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile?
ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile is sourced from PubChem (CID 144513145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).