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

C17H20N2O — CID 171946443

IUPAC3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)C2CC3CCCC(C2)N3)c1
InChIInChI=1S/C17H20N2O/c18-11-13-4-1-3-12(7-13)8-17(20)14-9-15-5-2-6-16(10-14)19-15/h1,3-4,7,14-16,19H,2,5-6,8-10H2
InChIKeyHUYXSSOLSBNDDW-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.59
Rot. Bonds3

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

3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile (PubChem CID 171946443) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
PubChem CID171946443
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)C2CC3CCCC(C2)N3)c1
InChIInChI=1S/C17H20N2O/c18-11-13-4-1-3-12(7-13)8-17(20)14-9-15-5-2-6-16(10-14)19-15/h1,3-4,7,14-16,19H,2,5-6,8-10H2
InChIKeyHUYXSSOLSBNDDW-UHFFFAOYSA-N
XLogP2.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
CID 171946449
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944857
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
CID 171947997
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-cyanophenyl)methanesulfonamide;hydrochloride
CID 119967873
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165642
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid
CID 148559549

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile (CID 171946443) is 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile is N#Cc1cccc(CC(=O)C2CC3CCCC(C2)N3)c1.
What is the InChIKey of 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
The InChIKey is HUYXSSOLSBNDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-11-13-4-1-3-12(7-13)8-17(20)14-9-15-5-2-6-16(10-14)19-15/h1,3-4,7,14-16,19H,2,5-6,8-10H2.
What are the key properties of 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile?
3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 171946443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).