4-(5-azaspiro[2.5]octan-5-yl)benzonitrile

C14H16N2 — CID 133480870

IUPAC4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3(CC3)C2)cc1
InChIInChI=1S/C14H16N2/c15-10-12-2-4-13(5-3-12)16-9-1-6-14(11-16)7-8-14/h2-5H,1,6-9,11H2
InChIKeyATZBTKIGMBFBKR-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.94
Rot. Bonds1

About 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile

4-(5-azaspiro[2.5]octan-5-yl)benzonitrile (PubChem CID 133480870) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
PubChem CID133480870
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3(CC3)C2)cc1
InChIInChI=1S/C14H16N2/c15-10-12-2-4-13(5-3-12)16-9-1-6-14(11-16)7-8-14/h2-5H,1,6-9,11H2
InChIKeyATZBTKIGMBFBKR-UHFFFAOYSA-N
XLogP2.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)benzonitrile;hydrochloride
CID 175648741
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
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2-(5-azaspiro[2.5]octan-5-yl)quinoline-6-carbonitrile
CID 133480851
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697
1-(4-cyanophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136635
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
CID 58218898
4-(3,3-difluoroazetidin-1-yl)benzonitrile
CID 105447827
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
cyclohexanamine;4-piperidin-1-ylbenzonitrile
CID 144513309

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile?
The IUPAC name of 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile (CID 133480870) is 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile.
What is the SMILES notation for 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile?
The canonical SMILES for 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile is N#Cc1ccc(N2CCCC3(CC3)C2)cc1.
What is the InChIKey of 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile?
The InChIKey is ATZBTKIGMBFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-10-12-2-4-13(5-3-12)16-9-1-6-14(11-16)7-8-14/h2-5H,1,6-9,11H2.
What are the key properties of 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile?
4-(5-azaspiro[2.5]octan-5-yl)benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.5]octan-5-yl)benzonitrile is sourced from PubChem (CID 133480870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).