8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile

C11H13N3O — CID 3825120

IUPAC8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESN#CCCN1C2CC(C#N)C1CCC2=O
InChIInChI=1S/C11H13N3O/c12-4-1-5-14-9-2-3-11(15)10(14)6-8(9)7-13/h8-10H,1-3,5-6H2
InChIKeyANJAZEZIKYOXEK-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.85
Rot. Bonds2

About 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile

8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 3825120) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

Compound Name8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
PubChem CID3825120
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESN#CCCN1C2CC(C#N)C1CCC2=O
InChIInChI=1S/C11H13N3O/c12-4-1-5-14-9-2-3-11(15)10(14)6-8(9)7-13/h8-10H,1-3,5-6H2
InChIKeyANJAZEZIKYOXEK-UHFFFAOYSA-N
XLogP0.85
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Azatricyclo[4.4.0.02,8]decan-3-one
CID 90792635
3,4,6,6,7,7,8-Heptamethyl-8-azabicyclo[3.2.1]octan-2-one
CID 22949078
3,4,6,7,8-Pentamethyl-8-azabicyclo[3.2.1]octan-2-one
CID 22949080
(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 122532890
2-Methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 137409363
(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 137409374
8-Methyl-6-oxo-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 142643354
methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 162067522
(1S,5R)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one
CID 175626393
8-Methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
CID 5154167
(1R,5R)-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one
CID 10512061
(1R,5R)-8-methyl-6-propyl-8-azabicyclo[3.2.1]octan-2-one
CID 10678975

Frequently Asked Questions

What is the IUPAC name of 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The IUPAC name of 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile (CID 3825120) is 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile.
What is the SMILES notation for 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The canonical SMILES for 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile is N#CCCN1C2CC(C#N)C1CCC2=O.
What is the InChIKey of 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The InChIKey is ANJAZEZIKYOXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-4-1-5-14-9-2-3-11(15)10(14)6-8(9)7-13/h8-10H,1-3,5-6H2.
What are the key properties of 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyanoethyl)-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 3825120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).