2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile

C18H22N2O — CID 171946569

IUPAC2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
SMILESCN1C2CCCC1CC(C(=O)Cc1ccccc1C#N)C2
InChIInChI=1S/C18H22N2O/c1-20-16-7-4-8-17(20)10-15(9-16)18(21)11-13-5-2-3-6-14(13)12-19/h2-3,5-6,15-17H,4,7-11H2,1H3
InChIKeyHQVPIWJVRKPBAZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.93
Rot. Bonds3

About 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile

2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile (PubChem CID 171946569) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
PubChem CID171946569
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
SMILESCN1C2CCCC1CC(C(=O)Cc1ccccc1C#N)C2
InChIInChI=1S/C18H22N2O/c1-20-16-7-4-8-17(20)10-15(9-16)18(21)11-13-5-2-3-6-14(13)12-19/h2-3,5-6,15-17H,4,7-11H2,1H3
InChIKeyHQVPIWJVRKPBAZ-UHFFFAOYSA-N
XLogP2.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
CID 171948945
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
CID 171938824
9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946561
2-[2-(difluoromethoxy)phenyl]-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 171949110
2-(2-methoxyphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 115997761
(2-ethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944562
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
CID 107935941
2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 115997800
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(4-phenylmethoxyphenyl)methanone
CID 171939135
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile (CID 171946569) is 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile is CN1C2CCCC1CC(C(=O)Cc1ccccc1C#N)C2.
What is the InChIKey of 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The InChIKey is HQVPIWJVRKPBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-20-16-7-4-8-17(20)10-15(9-16)18(21)11-13-5-2-3-6-14(13)12-19/h2-3,5-6,15-17H,4,7-11H2,1H3.
What are the key properties of 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 171946569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).