4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile

C13H14N2 — CID 117045339

IUPAC4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3CC32)cc1
InChIInChI=1S/C13H14N2/c14-9-10-3-5-12(6-4-10)15-7-1-2-11-8-13(11)15/h3-6,11,13H,1-2,7-8H2
InChIKeyFJSBGJDXMOFBLV-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.55
Rot. Bonds1

About 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile

4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile (PubChem CID 117045339) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
PubChem CID117045339
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3CC32)cc1
InChIInChI=1S/C13H14N2/c14-9-10-3-5-12(6-4-10)15-7-1-2-11-8-13(11)15/h3-6,11,13H,1-2,7-8H2
InChIKeyFJSBGJDXMOFBLV-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-cyanophenyl)azocane-2-carboxylic acid
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4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
CID 83704659
4-(2-methylazetidin-1-yl)benzonitrile
CID 78971394
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
CID 124606731
4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
CID 24743473
4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836248
4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile?
The IUPAC name of 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile (CID 117045339) is 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile is N#Cc1ccc(N2CCCC3CC32)cc1.
What is the InChIKey of 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile?
The InChIKey is FJSBGJDXMOFBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-9-10-3-5-12(6-4-10)15-7-1-2-11-8-13(11)15/h3-6,11,13H,1-2,7-8H2.
What are the key properties of 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile?
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile is sourced from PubChem (CID 117045339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).