6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

C14H22N2O2 — CID 171937812

IUPAC6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESCN1C2COCC1CC(C(=O)CCCCC#N)C2
InChIInChI=1S/C14H22N2O2/c1-16-12-7-11(8-13(16)10-18-9-12)14(17)5-3-2-4-6-15/h11-13H,2-5,7-10H2,1H3
InChIKeyBLOZCRZGYYNFRM-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.75
Rot. Bonds5

About 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (PubChem CID 171937812) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.

Molecular Properties

Compound Name6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
PubChem CID171937812
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESCN1C2COCC1CC(C(=O)CCCCC#N)C2
InChIInChI=1S/C14H22N2O2/c1-16-12-7-11(8-13(16)10-18-9-12)14(17)5-3-2-4-6-15/h11-13H,2-5,7-10H2,1H3
InChIKeyBLOZCRZGYYNFRM-UHFFFAOYSA-N
XLogP1.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171938033
5-Fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938713
5,5,5-Trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171950151
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(oxan-4-yl)methanone
CID 171937668
Cyclohexyl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171937716
2-Cyclopentyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171937740
3-(Dimethylamino)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171937787
6-(3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937811
Tert-butyl 7-(5-cyanopentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937815
5-Methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171937837
5-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171937910
5-Methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171937911

Frequently Asked Questions

What is the IUPAC name of 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The IUPAC name of 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (CID 171937812) is 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.
What is the SMILES notation for 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The canonical SMILES for 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is CN1C2COCC1CC(C(=O)CCCCC#N)C2.
What is the InChIKey of 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The InChIKey is BLOZCRZGYYNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16-12-7-11(8-13(16)10-18-9-12)14(17)5-3-2-4-6-15/h11-13H,2-5,7-10H2,1H3.
What are the key properties of 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile has a molecular weight of 250.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is sourced from PubChem (CID 171937812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).