4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile

C17H20N2O — CID 171946293

IUPAC4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H20N2O/c1-11-7-12(10-18)5-6-16(11)17(20)13-8-14-3-2-4-15(9-13)19-14/h5-7,13-15,19H,2-4,8-9H2,1H3
InChIKeyBCGOFZKJVVLDGP-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.97
Rot. Bonds2

About 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile

4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile (PubChem CID 171946293) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
PubChem CID171946293
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H20N2O/c1-11-7-12(10-18)5-6-16(11)17(20)13-8-14-3-2-4-15(9-13)19-14/h5-7,13-15,19H,2-4,8-9H2,1H3
InChIKeyBCGOFZKJVVLDGP-UHFFFAOYSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939832
2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
CID 171940007
3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946443
8-azabicyclo[3.2.1]octan-3-yl-(2,5-dimethylphenyl)methanone
CID 171944503
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946305
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643
8-azabicyclo[3.2.1]octan-3-yl-(2-methoxy-4-methylphenyl)methanone
CID 171947080

Frequently Asked Questions

What is the IUPAC name of 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile?
The IUPAC name of 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile (CID 171946293) is 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1C(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile?
The InChIKey is BCGOFZKJVVLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-7-12(10-18)5-6-16(11)17(20)13-8-14-3-2-4-15(9-13)19-14/h5-7,13-15,19H,2-4,8-9H2,1H3.
What are the key properties of 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile?
4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile is sourced from PubChem (CID 171946293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).