8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile

C9H12N2O — CID 5154167

IUPAC8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESCN1C2CC(C#N)C1CCC2=O
InChIInChI=1S/C9H12N2O/c1-11-7-2-3-9(12)8(11)4-6(7)5-10/h6-8H,2-4H2,1H3
InChIKeyCINFTRAMRBLYSE-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.56
Rot. Bonds

About 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile

8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 5154167) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

Compound Name8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
PubChem CID5154167
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESCN1C2CC(C#N)C1CCC2=O
InChIInChI=1S/C9H12N2O/c1-11-7-2-3-9(12)8(11)4-6(7)5-10/h6-8H,2-4H2,1H3
InChIKeyCINFTRAMRBLYSE-UHFFFAOYSA-N
XLogP0.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The IUPAC name of 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile (CID 5154167) is 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile.
What is the SMILES notation for 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The canonical SMILES for 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile is CN1C2CC(C#N)C1CCC2=O.
What is the InChIKey of 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The InChIKey is CINFTRAMRBLYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-11-7-2-3-9(12)8(11)4-6(7)5-10/h6-8H,2-4H2,1H3.
What are the key properties of 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile?
8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 5154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).