5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile

C12H18N2O — CID 171938423

IUPAC5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile
SMILESN#CCCCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H18N2O/c13-6-2-1-3-12(15)9-7-10-4-5-11(8-9)14-10/h9-11,14H,1-5,7-8H2
InChIKeyUIZOXHMSJOCFKQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.78
Rot. Bonds4

About 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile

5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile (PubChem CID 171938423) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile
PubChem CID171938423
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile
SMILESN#CCCCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H18N2O/c13-6-2-1-3-12(15)9-7-10-4-5-11(8-9)14-10/h9-11,14H,1-5,7-8H2
InChIKeyUIZOXHMSJOCFKQ-UHFFFAOYSA-N
XLogP1.78
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)undecan-1-one
CID 171941682
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
CID 171938440
1-(9-azabicyclo[3.3.1]nonan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950141
1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one
CID 116588315
1-(9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937877
4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
CID 171938167
3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile
CID 171938832
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
CID 171947997
4-cycloheptyl-4-oxobutanenitrile
CID 12585766
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
CID 171938178
1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171938408
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937673

Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile (CID 171938423) is 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile is N#CCCCC(=O)C1CC2CCC(C1)N2.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile?
The InChIKey is UIZOXHMSJOCFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c13-6-2-1-3-12(15)9-7-10-4-5-11(8-9)14-10/h9-11,14H,1-5,7-8H2.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile?
5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile is sourced from PubChem (CID 171938423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).